(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide

C37H63N5O6 — CID 140682654

IUPAC(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide
SMILESCCC(CC)NC(=O)[C@@H](C(C)C)C(C(N)=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C37H63N5O6/c1-11-26(12-2)39-36(47)30(23(7)8)31(34(38)45)33(44)27(20-25-16-14-13-15-17-25)41-37(48)32(24(9)10)42-35(46)28(18-21(3)4)40-29(43)19-22(5)6/h13-17,21-24,26-28,30-33,44H,11-12,18-20H2,1-10H3,(H2,38,45)(H,39,47)(H,40,43)(H,41,48)(H,42,46)/t27-,28-,30-,31?,32-,33+/m0/s1
InChIKeyDWSAYSXDJFDYJB-FTDMXGGNSA-N
MW673.94 g/mol
LogP3.47
Rot. Bonds21

About (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide

(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide (PubChem CID 140682654) has the molecular formula C37H63N5O6 and a molecular weight of 673.94 g/mol. Its IUPAC name is (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide.

Molecular Properties

Compound Name(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide
PubChem CID140682654
Molecular FormulaC37H63N5O6
Molecular Weight673.94 g/mol
Exact Mass673.48
IUPAC Name(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide
SMILESCCC(CC)NC(=O)[C@@H](C(C)C)C(C(N)=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C
InChIInChI=1S/C37H63N5O6/c1-11-26(12-2)39-36(47)30(23(7)8)31(34(38)45)33(44)27(20-25-16-14-13-15-17-25)41-37(48)32(24(9)10)42-35(46)28(18-21(3)4)40-29(43)19-22(5)6/h13-17,21-24,26-28,30-33,44H,11-12,18-20H2,1-10H3,(H2,38,45)(H,39,47)(H,40,43)(H,41,48)(H,42,46)/t27-,28-,30-,31?,32-,33+/m0/s1
InChIKeyDWSAYSXDJFDYJB-FTDMXGGNSA-N
XLogP3.47
TPSA179.72 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.94
LogP ≤ 53.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide with MolForge

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Related Compounds

(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
2-[[(2S,3S)-2-[[(3S,4S)-3-amino-4-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 121342256
(2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide
CID 129035637
(3S,4S)-3-amino-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-2-[(2S)-3-methyl-1-pyridin-3-yloxybutan-2-yl]-5-phenylpentanamide
CID 140717620
4-methyl-2-(3-methylbutanoylamino)-N-[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]pentanamide
CID 123512193
(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
(2R)-N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[(2-hydroxyacetyl)amino]-4-methylpentanamide
CID 11513025
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
N-[1-[[(2S,3S)-3-amino-5-[[(2S)-1-(2,4-difluorophenoxy)-3-methylbutan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methyl-2-(3-methylbutanoylamino)pentanamide
CID 122447467
(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(propanoylamino)pentanoyl]amino]pentanamide
CID 71192185
(2S)-2-amino-N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 501726

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide?
The IUPAC name of (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide (CID 140682654) is (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide.
What is the SMILES notation for (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide?
The canonical SMILES for (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide is CCC(CC)NC(=O)[C@@H](C(C)C)C(C(N)=O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(C)C)C(C)C.
What is the InChIKey of (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide?
The InChIKey is DWSAYSXDJFDYJB-FTDMXGGNSA-N. The full InChI is InChI=1S/C37H63N5O6/c1-11-26(12-2)39-36(47)30(23(7)8)31(34(38)45)33(44)27(20-25-16-14-13-15-17-25)41-37(48)32(24(9)10)42-35(46)28(18-21(3)4)40-29(43)19-22(5)6/h13-17,21-24,26-28,30-33,44H,11-12,18-20H2,1-10H3,(H2,38,45)(H,39,47)(H,40,43)(H,41,48)(H,42,46)/t27-,28-,30-,31?,32-,33+/m0/s1.
What are the key properties of (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide?
(3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide has a molecular weight of 673.94 g/mol, XLogP of 3.47, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-3-phenylpropyl]-N'-pentan-3-yl-3-propan-2-ylbutanediamide is sourced from PubChem (CID 140682654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).