(3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid

C145H173ClN32O45S — CID 158595910

IUPAC(3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.CC(C)NC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.CC(C)S(=O)(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.COCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2ccc(N)c(Cl)c2)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.COCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.C[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CCN(C(N)=O)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C26H32N6O7.C25H31N5O8S.C25H29N5O8.C24H27N5O7.C23H26N6O7.C22H28ClN5O8/c1-15(2)28-26(39)31-10-11-32(20(13-31)23(36)30-18(14-33)12-21(34)35)25(38)16(3)29-24(37)22-19-7-5-4-6-17(19)8-9-27-22;1-15(2)39(37,38)29-10-11-30(20(13-29)23(34)28-18(14-31)12-21(32)33)25(36)16(3)27-24(35)22-19-7-5-4-6-17(19)8-9-26-22;1-15(27-24(36)22-18-6-4-3-5-16(18)7-8-26-22)25(37)30-10-9-29(20(32)14-38-2)12-19(30)23(35)28-17(13-31)11-21(33)34;1-14(26-23(35)21-18-6-4-3-5-16(18)7-8-25-21)24(36)29-10-9-28(15(2)31)12-19(29)22(34)27-17(13-30)11-20(32)33;1-13(26-21(34)19-16-5-3-2-4-14(16)6-7-25-19)22(35)29-9-8-28(23(24)36)11-17(29)20(33)27-15(12-30)10-18(31)32;1-12(25-20(33)13-3-4-16(24)15(23)7-13)22(35)28-6-5-27(18(30)11-36-2)9-17(28)21(34)26-14(10-29)8-19(31)32/h4-9,14-16,18,20H,10-13H2,1-3H3,(H,28,39)(H,29,37)(H,30,36)(H,34,35);4-9,14-16,18,20H,10-13H2,1-3H3,(H,27,35)(H,28,34)(H,32,33);3-8,13,15,17,19H,9-12,14H2,1-2H3,(H,27,36)(H,28,35)(H,33,34);3-8,13-14,17,19H,9-12H2,1-2H3,(H,26,35)(H,27,34)(H,32,33);2-7,12-13,15,17H,8-11H2,1H3,(H2,24,36)(H,26,34)(H,27,33)(H,31,32);3-4,7,10,12,14,17H,5-6,8-9,11,24H2,1-2H3,(H,25,33)(H,26,34)(H,31,32)/t2*16-,18-,20-;15-,17-,19-;14-,17-,19-;13-,15-,17-;12-,14-,17-/m000000/s1
InChIKeyHVAFJMGRJLFLCD-MLEMKHLGSA-N
MW3151.68 g/mol
LogP-3.34
Rot. Bonds55

About (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 158595910) has the molecular formula C145H173ClN32O45S and a molecular weight of 3151.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID158595910
Molecular FormulaC145H173ClN32O45S
Molecular Weight3151.68 g/mol
Exact Mass3149.16
IUPAC Name(3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.CC(C)NC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.CC(C)S(=O)(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.COCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2ccc(N)c(Cl)c2)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.COCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.C[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CCN(C(N)=O)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C26H32N6O7.C25H31N5O8S.C25H29N5O8.C24H27N5O7.C23H26N6O7.C22H28ClN5O8/c1-15(2)28-26(39)31-10-11-32(20(13-31)23(36)30-18(14-33)12-21(34)35)25(38)16(3)29-24(37)22-19-7-5-4-6-17(19)8-9-27-22;1-15(2)39(37,38)29-10-11-30(20(13-29)23(34)28-18(14-31)12-21(32)33)25(36)16(3)27-24(35)22-19-7-5-4-6-17(19)8-9-26-22;1-15(27-24(36)22-18-6-4-3-5-16(18)7-8-26-22)25(37)30-10-9-29(20(32)14-38-2)12-19(30)23(35)28-17(13-31)11-21(33)34;1-14(26-23(35)21-18-6-4-3-5-16(18)7-8-25-21)24(36)29-10-9-28(15(2)31)12-19(29)22(34)27-17(13-30)11-20(32)33;1-13(26-21(34)19-16-5-3-2-4-14(16)6-7-25-19)22(35)29-9-8-28(23(24)36)11-17(29)20(33)27-15(12-30)10-18(31)32;1-12(25-20(33)13-3-4-16(24)15(23)7-13)22(35)28-6-5-27(18(30)11-36-2)9-17(28)21(34)26-14(10-29)8-19(31)32/h4-9,14-16,18,20H,10-13H2,1-3H3,(H,28,39)(H,29,37)(H,30,36)(H,34,35);4-9,14-16,18,20H,10-13H2,1-3H3,(H,27,35)(H,28,34)(H,32,33);3-8,13,15,17,19H,9-12,14H2,1-2H3,(H,27,36)(H,28,35)(H,33,34);3-8,13-14,17,19H,9-12H2,1-2H3,(H,26,35)(H,27,34)(H,32,33);2-7,12-13,15,17H,8-11H2,1H3,(H2,24,36)(H,26,34)(H,27,33)(H,31,32);3-4,7,10,12,14,17H,5-6,8-9,11,24H2,1-2H3,(H,25,33)(H,26,34)(H,31,32)/t2*16-,18-,20-;15-,17-,19-;14-,17-,19-;13-,15-,17-;12-,14-,17-/m000000/s1
InChIKeyHVAFJMGRJLFLCD-MLEMKHLGSA-N
XLogP-3.34
TPSA1083.19 Ų
H-Bond Donors21
H-Bond Acceptors45
Rotatable Bonds55
Heavy Atoms224
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003151.68
LogP ≤ 5-3.34
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid (CID 158595910) is (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid is CC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.CC(C)NC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.CC(C)S(=O)(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.COCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2ccc(N)c(Cl)c2)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.COCC(=O)N1CCN(C(=O)[C@H](C)NC(=O)c2nccc3ccccc23)[C@H](C(=O)N[C@H](C=O)CC(=O)O)C1.C[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CCN(C(N)=O)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is HVAFJMGRJLFLCD-MLEMKHLGSA-N. The full InChI is InChI=1S/C26H32N6O7.C25H31N5O8S.C25H29N5O8.C24H27N5O7.C23H26N6O7.C22H28ClN5O8/c1-15(2)28-26(39)31-10-11-32(20(13-31)23(36)30-18(14-33)12-21(34)35)25(38)16(3)29-24(37)22-19-7-5-4-6-17(19)8-9-27-22;1-15(2)39(37,38)29-10-11-30(20(13-29)23(34)28-18(14-31)12-21(32)33)25(36)16(3)27-24(35)22-19-7-5-4-6-17(19)8-9-26-22;1-15(27-24(36)22-18-6-4-3-5-16(18)7-8-26-22)25(37)30-10-9-29(20(32)14-38-2)12-19(30)23(35)28-17(13-31)11-21(33)34;1-14(26-23(35)21-18-6-4-3-5-16(18)7-8-25-21)24(36)29-10-9-28(15(2)31)12-19(29)22(34)27-17(13-30)11-20(32)33;1-13(26-21(34)19-16-5-3-2-4-14(16)6-7-25-19)22(35)29-9-8-28(23(24)36)11-17(29)20(33)27-15(12-30)10-18(31)32;1-12(25-20(33)13-3-4-16(24)15(23)7-13)22(35)28-6-5-27(18(30)11-36-2)9-17(28)21(34)26-14(10-29)8-19(31)32/h4-9,14-16,18,20H,10-13H2,1-3H3,(H,28,39)(H,29,37)(H,30,36)(H,34,35);4-9,14-16,18,20H,10-13H2,1-3H3,(H,27,35)(H,28,34)(H,32,33);3-8,13,15,17,19H,9-12,14H2,1-2H3,(H,27,36)(H,28,35)(H,33,34);3-8,13-14,17,19H,9-12H2,1-2H3,(H,26,35)(H,27,34)(H,32,33);2-7,12-13,15,17H,8-11H2,1H3,(H2,24,36)(H,26,34)(H,27,33)(H,31,32);3-4,7,10,12,14,17H,5-6,8-9,11,24H2,1-2H3,(H,25,33)(H,26,34)(H,31,32)/t2*16-,18-,20-;15-,17-,19-;14-,17-,19-;13-,15-,17-;12-,14-,17-/m000000/s1.
What are the key properties of (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 3151.68 g/mol, XLogP of -3.34, 55 rotatable bonds, 21 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-acetyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-4-carbamoyl-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(2-methoxyacetyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-propan-2-ylsulfonylpiperazine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 158595910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).