(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C52H62N10O15 — CID 160967659

IUPAC(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](NC(=O)c2nccc3ccccc23)C(C)C)C1.COC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](NC(=O)c2nccc3ccccc23)C(C)C)C1
InChIInChI=1S/C26H31N5O8.C26H31N5O7/c1-14(2)21(30-24(36)22-18-7-5-4-6-15(18)8-9-27-22)25(37)31-12-16(29-26(38)39-3)10-19(31)23(35)28-17(13-32)11-20(33)34;1-14(2)22(30-25(37)23-19-7-5-4-6-16(19)8-9-27-23)26(38)31-12-17(28-15(3)33)10-20(31)24(36)29-18(13-32)11-21(34)35/h4-9,13-14,16-17,19,21H,10-12H2,1-3H3,(H,28,35)(H,29,38)(H,30,36)(H,33,34);4-9,13-14,17-18,20,22H,10-12H2,1-3H3,(H,28,33)(H,29,36)(H,30,37)(H,34,35)/t16-,17+,19+,21+;17-,18+,20+,22+/m11/s1
InChIKeySXVLFAREGKAHNN-QIUJGDMHSA-N
MW1067.12 g/mol
LogP0.73
Rot. Bonds20

About (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 160967659) has the molecular formula C52H62N10O15 and a molecular weight of 1067.12 g/mol. Its IUPAC name is (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID160967659
Molecular FormulaC52H62N10O15
Molecular Weight1067.12 g/mol
Exact Mass1066.44
IUPAC Name(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](NC(=O)c2nccc3ccccc23)C(C)C)C1.COC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](NC(=O)c2nccc3ccccc23)C(C)C)C1
InChIInChI=1S/C26H31N5O8.C26H31N5O7/c1-14(2)21(30-24(36)22-18-7-5-4-6-15(18)8-9-27-22)25(37)31-12-16(29-26(38)39-3)10-19(31)23(35)28-17(13-32)11-20(33)34;1-14(2)22(30-25(37)23-19-7-5-4-6-16(19)8-9-27-23)26(38)31-12-17(28-15(3)33)10-20(31)24(36)29-18(13-32)11-21(34)35/h4-9,13-14,16-17,19,21H,10-12H2,1-3H3,(H,28,35)(H,29,38)(H,30,36)(H,33,34);4-9,13-14,17-18,20,22H,10-12H2,1-3H3,(H,28,33)(H,29,36)(H,30,37)(H,34,35)/t16-,17+,19+,21+;17-,18+,20+,22+/m11/s1
InChIKeySXVLFAREGKAHNN-QIUJGDMHSA-N
XLogP0.73
TPSA358.97 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.12
LogP ≤ 50.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 160967659) is (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](NC(=O)c2nccc3ccccc23)C(C)C)C1.COC(=O)N[C@@H]1C[C@@H](C(=O)N[C@H](C=O)CC(=O)O)N(C(=O)[C@@H](NC(=O)c2nccc3ccccc23)C(C)C)C1.
What is the InChIKey of (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is SXVLFAREGKAHNN-QIUJGDMHSA-N. The full InChI is InChI=1S/C26H31N5O8.C26H31N5O7/c1-14(2)21(30-24(36)22-18-7-5-4-6-15(18)8-9-27-22)25(37)31-12-16(29-26(38)39-3)10-19(31)23(35)28-17(13-32)11-20(33)34;1-14(2)22(30-25(37)23-19-7-5-4-6-16(19)8-9-27-23)26(38)31-12-17(28-15(3)33)10-20(31)24(36)29-18(13-32)11-21(34)35/h4-9,13-14,16-17,19,21H,10-12H2,1-3H3,(H,28,35)(H,29,38)(H,30,36)(H,33,34);4-9,13-14,17-18,20,22H,10-12H2,1-3H3,(H,28,33)(H,29,36)(H,30,37)(H,34,35)/t16-,17+,19+,21+;17-,18+,20+,22+/m11/s1.
What are the key properties of (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 1067.12 g/mol, XLogP of 0.73, 20 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S,4R)-4-acetamido-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S,4R)-1-[(2S)-2-(isoquinoline-1-carbonylamino)-3-methylbutanoyl]-4-(methoxycarbonylamino)pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 160967659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).