(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid

C39H65N5O9 — CID 129463259

IUPAC(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)O
InChIInChI=1S/C39H65N5O9/c1-9-10-16-28(42-39(53)31(41-34(47)19-25(6)7)20-27-14-12-11-13-15-27)38(52)44-29(17-23(2)3)32(45)21-35(48)40-26(8)37(51)43-30(18-24(4)5)33(46)22-36(49)50/h11-15,23-26,28-33,45-46H,9-10,16-22H2,1-8H3,(H,40,48)(H,41,47)(H,42,53)(H,43,51)(H,44,52)(H,49,50)/t26-,28+,29-,30+,31+,32-,33-/m1/s1
InChIKeyWHOPFGFKWFYQSR-ZAGVLCPHSA-N
MW747.98 g/mol
LogP2.59
Rot. Bonds25

About (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid

(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid (PubChem CID 129463259) has the molecular formula C39H65N5O9 and a molecular weight of 747.98 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
PubChem CID129463259
Molecular FormulaC39H65N5O9
Molecular Weight747.98 g/mol
Exact Mass747.48
IUPAC Name(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)O
InChIInChI=1S/C39H65N5O9/c1-9-10-16-28(42-39(53)31(41-34(47)19-25(6)7)20-27-14-12-11-13-15-27)38(52)44-29(17-23(2)3)32(45)21-35(48)40-26(8)37(51)43-30(18-24(4)5)33(46)22-36(49)50/h11-15,23-26,28-33,45-46H,9-10,16-22H2,1-8H3,(H,40,48)(H,41,47)(H,42,53)(H,43,51)(H,44,52)(H,49,50)/t26-,28+,29-,30+,31+,32-,33-/m1/s1
InChIKeyWHOPFGFKWFYQSR-ZAGVLCPHSA-N
XLogP2.59
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 52.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 90663668
methyl (3S,4S)-4-[[(2S)-2-[[(3S,4S)-4-[[(2S)-6-amino-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoate;hydrobromide
CID 90663667
[3-hexadecanoyloxy-2-[2-[(4S)-3-hydroxy-4-[[(2S)-2-[[(4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoyl]oxyacetyl]oxypropyl] hexadecanoate
CID 10260898
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane
CID 158096797
methyl (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoate
CID 90662899
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212
(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)hexanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 10180447
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-[[(3S,4S)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-5-oxopentanoic acid
CID 70050041
(4S)-4-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 11094132
(2S)-2-[[3-phenyl-2-[[(2S)-2-(propanoylamino)propanoyl]amino]propanoyl]amino]butanedioic acid
CID 67476911
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
The IUPAC name of (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid (CID 129463259) is (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid is CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)C)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)[C@H](O)CC(=O)O.
What is the InChIKey of (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
The InChIKey is WHOPFGFKWFYQSR-ZAGVLCPHSA-N. The full InChI is InChI=1S/C39H65N5O9/c1-9-10-16-28(42-39(53)31(41-34(47)19-25(6)7)20-27-14-12-11-13-15-27)38(52)44-29(17-23(2)3)32(45)21-35(48)40-26(8)37(51)43-30(18-24(4)5)33(46)22-36(49)50/h11-15,23-26,28-33,45-46H,9-10,16-22H2,1-8H3,(H,40,48)(H,41,47)(H,42,53)(H,43,51)(H,44,52)(H,49,50)/t26-,28+,29-,30+,31+,32-,33-/m1/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
(3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid has a molecular weight of 747.98 g/mol, XLogP of 2.59, 25 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-[[(2R)-2-[[(3R,4R)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid is sourced from PubChem (CID 129463259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).