(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid

C35H57N5O9 — CID 118707671

IUPAC(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
SMILESCCC(=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/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKeyINJPRCNVIPVODC-HEBMBFTFSA-N
MW691.87 g/mol
LogP1.03
Rot. Bonds21

About (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid

(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid (PubChem CID 118707671) has the molecular formula C35H57N5O9 and a molecular weight of 691.87 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
PubChem CID118707671
Molecular FormulaC35H57N5O9
Molecular Weight691.87 g/mol
Exact Mass691.42
IUPAC Name(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
SMILESCCC(=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/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKeyINJPRCNVIPVODC-HEBMBFTFSA-N
XLogP1.03
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.87
LogP ≤ 51.03
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid (CID 118707671) is (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid is CCC(=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)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?
The InChIKey is INJPRCNVIPVODC-HEBMBFTFSA-N. The full InChI is InChI=1S/C35H57N5O9/c1-9-28(43)39-31(20(4)5)35(49)40-32(21(6)7)34(48)38-24(15-19(2)3)26(41)17-29(44)36-22(8)33(47)37-25(27(42)18-30(45)46)16-23-13-11-10-12-14-23/h10-14,19-22,24-27,31-32,41-42H,9,15-18H2,1-8H3,(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,45,46)/t22-,24-,25-,26-,27-,31-,32-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid?
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid has a molecular weight of 691.87 g/mol, XLogP of 1.03, 21 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 118707671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).