(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid

C43H58N6O8 — CID 118728021

IUPAC(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C43H58N6O8/c1-7-22-49(23-8-2)42(55)33-21-15-20-32(45-33)39(52)47-34(25-30-16-11-9-12-17-30)37(50)27-38(51)46-35(24-28(3)4)40(53)44-29(5)41(54)48(6)36(43(56)57)26-31-18-13-10-14-19-31/h9-21,28-29,34-37,50H,7-8,22-27H2,1-6H3,(H,44,53)(H,46,51)(H,47,52)(H,56,57)/t29-,34-,35-,36+,37-/m0/s1
InChIKeyHLUGTBHLRKEFTP-GUKRFWIHSA-N
MW786.97 g/mol
LogP3.63
Rot. Bonds22

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 118728021) has the molecular formula C43H58N6O8 and a molecular weight of 786.97 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
PubChem CID118728021
Molecular FormulaC43H58N6O8
Molecular Weight786.97 g/mol
Exact Mass786.43
IUPAC Name(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C43H58N6O8/c1-7-22-49(23-8-2)42(55)33-21-15-20-32(45-33)39(52)47-34(25-30-16-11-9-12-17-30)37(50)27-38(51)46-35(24-28(3)4)40(53)44-29(5)41(54)48(6)36(43(56)57)26-31-18-13-10-14-19-31/h9-21,28-29,34-37,50H,7-8,22-27H2,1-6H3,(H,44,53)(H,46,51)(H,47,52)(H,56,57)/t29-,34-,35-,36+,37-/m0/s1
InChIKeyHLUGTBHLRKEFTP-GUKRFWIHSA-N
XLogP3.63
TPSA198.34 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500786.97
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid (CID 118728021) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is HLUGTBHLRKEFTP-GUKRFWIHSA-N. The full InChI is InChI=1S/C43H58N6O8/c1-7-22-49(23-8-2)42(55)33-21-15-20-32(45-33)39(52)47-34(25-30-16-11-9-12-17-30)37(50)27-38(51)46-35(24-28(3)4)40(53)44-29(5)41(54)48(6)36(43(56)57)26-31-18-13-10-14-19-31/h9-21,28-29,34-37,50H,7-8,22-27H2,1-6H3,(H,44,53)(H,46,51)(H,47,52)(H,56,57)/t29-,34-,35-,36+,37-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid?
(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 786.97 g/mol, XLogP of 3.63, 22 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[6-(dipropylcarbamoyl)pyridine-2-carbonyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 118728021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).