(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid

C34H55N5O9 — CID 118707670

IUPAC(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)/t21-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKeyMANPMNTVYKVAEV-DZBYZWQYSA-N
MW677.84 g/mol
LogP0.64
Rot. Bonds20

About (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid

(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid (PubChem CID 118707670) has the molecular formula C34H55N5O9 and a molecular weight of 677.84 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid
PubChem CID118707670
Molecular FormulaC34H55N5O9
Molecular Weight677.84 g/mol
Exact Mass677.40
IUPAC Name(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid
SMILESCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)/t21-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKeyMANPMNTVYKVAEV-DZBYZWQYSA-N
XLogP0.64
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 50.64
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid?
The IUPAC name of (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid (CID 118707670) is (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid.
What is the SMILES notation for (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid?
The canonical SMILES for (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid is CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)O)C(C)C)C(C)C.
What is the InChIKey of (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid?
The InChIKey is MANPMNTVYKVAEV-DZBYZWQYSA-N. The full InChI is InChI=1S/C34H55N5O9/c1-18(2)14-24(38-33(47)31(20(5)6)39-34(48)30(19(3)4)36-22(8)40)26(41)16-28(43)35-21(7)32(46)37-25(27(42)17-29(44)45)15-23-12-10-9-11-13-23/h9-13,18-21,24-27,30-31,41-42H,14-17H2,1-8H3,(H,35,43)(H,36,40)(H,37,46)(H,38,47)(H,39,48)(H,44,45)/t21-,24-,25-,26-,27-,30-,31-/m0/s1.
What are the key properties of (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid?
(3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid has a molecular weight of 677.84 g/mol, XLogP of 0.64, 20 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-5-phenylpentanoic acid is sourced from PubChem (CID 118707670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).