(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide

C54H84N10O8 — CID 59440271

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)CCCCCCC(=O)N2CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@H](C)c3ccccc3)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H84N10O8/c1-35(39-23-17-15-18-24-39)57-49(69)41-33-61(29-31-63(41)51(71)45(53(5,6)7)59-47(67)37(3)55-11)43(65)27-21-13-14-22-28-44(66)62-30-32-64(52(72)46(54(8,9)10)60-48(68)38(4)56-12)42(34-62)50(70)58-36(2)40-25-19-16-20-26-40/h15-20,23-26,35-38,41-42,45-46,55-56H,13-14,21-22,27-34H2,1-12H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)/t35-,36-,37+,38+,41+,42+,45-,46-/m1/s1
InChIKeySYZQJQMGHVOROT-YVRGAUSTSA-N
MW1001.33 g/mol
LogP3.44
Rot. Bonds21

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide (PubChem CID 59440271) has the molecular formula C54H84N10O8 and a molecular weight of 1001.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
PubChem CID59440271
Molecular FormulaC54H84N10O8
Molecular Weight1001.33 g/mol
Exact Mass1000.65
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)CCCCCCC(=O)N2CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@H](C)c3ccccc3)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C54H84N10O8/c1-35(39-23-17-15-18-24-39)57-49(69)41-33-61(29-31-63(41)51(71)45(53(5,6)7)59-47(67)37(3)55-11)43(65)27-21-13-14-22-28-44(66)62-30-32-64(52(72)46(54(8,9)10)60-48(68)38(4)56-12)42(34-62)50(70)58-36(2)40-25-19-16-20-26-40/h15-20,23-26,35-38,41-42,45-46,55-56H,13-14,21-22,27-34H2,1-12H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)/t35-,36-,37+,38+,41+,42+,45-,46-/m1/s1
InChIKeySYZQJQMGHVOROT-YVRGAUSTSA-N
XLogP3.44
TPSA221.70 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.33
LogP ≤ 53.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[12-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-12-oxododecanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 59440286
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]but-2-enediamide
CID 123178992
(4R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[(5S)-6-[[(2S)-3,3-dimethyl-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[(2S)-2-(methylamino)propanoyl]amino]-2,6-dioxohexyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 58384565
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1-phenylpropyl]pyrrolidine-2-carboxamide
CID 146477107
1-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxybenzene-1,3-dicarboxamide;dihydrochloride
CID 162333942
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[2-[4-[4-[2-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperazin-1-yl]-2-oxoethyl]phenyl]phenyl]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine-2-carboxamide
CID 59440309
4-N,5-N-bis[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-(1-phenylethylcarbamoyl)pyrrolidin-3-yl]-1H-imidazole-4,5-dicarboxamide
CID 76772645
(5S,8S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 56945269
3-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1-methyl-5-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]pyrazole-3,5-dicarboxamide
CID 53232819
(2S)-1-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 71058269
5-N-[(3S,5S)-1-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S)-1-[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]-1H-pyrazole-3,5-dicarboxamide
CID 53232926
(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-(1-phenylethylcarbamoyl)pyrrolidin-1-yl]deca-4,6-diynoyl]-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 24882954

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide (CID 59440271) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)CCCCCCC(=O)N2CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C(=O)N[C@H](C)c3ccccc3)C2)C[C@H]1C(=O)N[C@H](C)c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
The InChIKey is SYZQJQMGHVOROT-YVRGAUSTSA-N. The full InChI is InChI=1S/C54H84N10O8/c1-35(39-23-17-15-18-24-39)57-49(69)41-33-61(29-31-63(41)51(71)45(53(5,6)7)59-47(67)37(3)55-11)43(65)27-21-13-14-22-28-44(66)62-30-32-64(52(72)46(54(8,9)10)60-48(68)38(4)56-12)42(34-62)50(70)58-36(2)40-25-19-16-20-26-40/h15-20,23-26,35-38,41-42,45-46,55-56H,13-14,21-22,27-34H2,1-12H3,(H,57,69)(H,58,70)(H,59,67)(H,60,68)/t35-,36-,37+,38+,41+,42+,45-,46-/m1/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide has a molecular weight of 1001.33 g/mol, XLogP of 3.44, 21 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[8-[(3S)-4-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]-8-oxooctanoyl]-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide is sourced from PubChem (CID 59440271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).