(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid

C37H49N7O12 — CID 73348421

IUPAC(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1cccnc1)[C@H](C)O
InChIInChI=1S/C37H49N7O12/c1-19(2)14-26(43-37(56)31(21(4)45)44-36(55)27(40-22(5)46)15-23-10-7-6-8-11-23)35(54)42-28(17-30(49)50)34(53)39-20(3)33(52)41-25(16-29(47)48)32(51)24-12-9-13-38-18-24/h6-13,18-21,25-28,31,45H,14-17H2,1-5H3,(H,39,53)(H,40,46)(H,41,52)(H,42,54)(H,43,56)(H,44,55)(H,47,48)(H,49,50)/t20-,21-,25-,26-,27-,28-,31-/m0/s1
InChIKeyXLLHIBGBALTTMA-NPQZXWFVSA-N
MW783.84 g/mol
LogP-1.17
Rot. Bonds22

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid (PubChem CID 73348421) has the molecular formula C37H49N7O12 and a molecular weight of 783.84 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid
PubChem CID73348421
Molecular FormulaC37H49N7O12
Molecular Weight783.84 g/mol
Exact Mass783.34
IUPAC Name(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid
SMILESCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1cccnc1)[C@H](C)O
InChIInChI=1S/C37H49N7O12/c1-19(2)14-26(43-37(56)31(21(4)45)44-36(55)27(40-22(5)46)15-23-10-7-6-8-11-23)35(54)42-28(17-30(49)50)34(53)39-20(3)33(52)41-25(16-29(47)48)32(51)24-12-9-13-38-18-24/h6-13,18-21,25-28,31,45H,14-17H2,1-5H3,(H,39,53)(H,40,46)(H,41,52)(H,42,54)(H,43,56)(H,44,55)(H,47,48)(H,49,50)/t20-,21-,25-,26-,27-,28-,31-/m0/s1
InChIKeyXLLHIBGBALTTMA-NPQZXWFVSA-N
XLogP-1.17
TPSA299.39 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.84
LogP ≤ 5-1.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid (CID 73348421) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid is CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)c1cccnc1)[C@H](C)O.
What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
The InChIKey is XLLHIBGBALTTMA-NPQZXWFVSA-N. The full InChI is InChI=1S/C37H49N7O12/c1-19(2)14-26(43-37(56)31(21(4)45)44-36(55)27(40-22(5)46)15-23-10-7-6-8-11-23)35(54)42-28(17-30(49)50)34(53)39-20(3)33(52)41-25(16-29(47)48)32(51)24-12-9-13-38-18-24/h6-13,18-21,25-28,31,45H,14-17H2,1-5H3,(H,39,53)(H,40,46)(H,41,52)(H,42,54)(H,43,56)(H,44,55)(H,47,48)(H,49,50)/t20-,21-,25-,26-,27-,28-,31-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid?
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid has a molecular weight of 783.84 g/mol, XLogP of -1.17, 22 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxo-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 73348421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).