(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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic acid

C41H54ClN7O14 — CID 73345393

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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)[C@H](C)O
InChIInChI=1S/C41H54ClN7O14/c1-20(2)15-27(47-40(61)34(22(4)50)49-39(60)28(44-23(5)51)16-24-9-7-6-8-10-24)37(58)46-29(18-32(52)53)36(57)43-21(3)35(56)45-30(19-33(54)55)38(59)48-31(41(62)63)17-25-11-13-26(42)14-12-25/h6-14,20-22,27-31,34,50H,15-19H2,1-5H3,(H,43,57)(H,44,51)(H,45,56)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H,52,53)(H,54,55)(H,62,63)/t21-,22-,27-,28-,29-,30-,31-,34-/m0/s1
InChIKeyFEOPQFAHKGJAGA-AUEPOHOQSA-N
MW904.37 g/mol
LogP-0.98
Rot. Bonds25

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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 73345393) has the molecular formula C41H54ClN7O14 and a molecular weight of 904.37 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic acid
PubChem CID73345393
Molecular FormulaC41H54ClN7O14
Molecular Weight904.37 g/mol
Exact Mass903.34
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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)[C@H](C)O
InChIInChI=1S/C41H54ClN7O14/c1-20(2)15-27(47-40(61)34(22(4)50)49-39(60)28(44-23(5)51)16-24-9-7-6-8-10-24)37(58)46-29(18-32(52)53)36(57)43-21(3)35(56)45-30(19-33(54)55)38(59)48-31(41(62)63)17-25-11-13-26(42)14-12-25/h6-14,20-22,27-31,34,50H,15-19H2,1-5H3,(H,43,57)(H,44,51)(H,45,56)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H,52,53)(H,54,55)(H,62,63)/t21-,22-,27-,28-,29-,30-,31-,34-/m0/s1
InChIKeyFEOPQFAHKGJAGA-AUEPOHOQSA-N
XLogP-0.98
TPSA335.83 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.37
LogP ≤ 5-0.98
H-Bond Donors ≤ 511
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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic acid (CID 73345393) 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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)N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)[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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is FEOPQFAHKGJAGA-AUEPOHOQSA-N. The full InChI is InChI=1S/C41H54ClN7O14/c1-20(2)15-27(47-40(61)34(22(4)50)49-39(60)28(44-23(5)51)16-24-9-7-6-8-10-24)37(58)46-29(18-32(52)53)36(57)43-21(3)35(56)45-30(19-33(54)55)38(59)48-31(41(62)63)17-25-11-13-26(42)14-12-25/h6-14,20-22,27-31,34,50H,15-19H2,1-5H3,(H,43,57)(H,44,51)(H,45,56)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H,52,53)(H,54,55)(H,62,63)/t21-,22-,27-,28-,29-,30-,31-,34-/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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 904.37 g/mol, XLogP of -0.98, 25 rotatable bonds, 11 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-[[(1S)-1-carboxy-2-(4-chlorophenyl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73345393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).