(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide

C32H52N4O5 — CID 15948846

IUPAC(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C1CCCCC1
InChIInChI=1S/C32H52N4O5/c1-7-21(4)30(34-23(6)38)32(41)35-26(25-16-12-9-13-17-25)19-28(39)27(18-24-14-10-8-11-15-24)36-31(40)29(20(2)3)33-22(5)37/h8,10-11,14-15,20-21,25-30,39H,7,9,12-13,16-19H2,1-6H3,(H,33,37)(H,34,38)(H,35,41)(H,36,40)/t21-,26+,27-,28-,29-,30-/m0/s1
InChIKeyPYEMAXTWECMDFL-FEYZTCBASA-N
MW572.79 g/mol
LogP3.24
Rot. Bonds15

About (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide

(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide (PubChem CID 15948846) has the molecular formula C32H52N4O5 and a molecular weight of 572.79 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
PubChem CID15948846
Molecular FormulaC32H52N4O5
Molecular Weight572.79 g/mol
Exact Mass572.39
IUPAC Name(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C1CCCCC1
InChIInChI=1S/C32H52N4O5/c1-7-21(4)30(34-23(6)38)32(41)35-26(25-16-12-9-13-17-25)19-28(39)27(18-24-14-10-8-11-15-24)36-31(40)29(20(2)3)33-22(5)37/h8,10-11,14-15,20-21,25-30,39H,7,9,12-13,16-19H2,1-6H3,(H,33,37)(H,34,38)(H,35,41)(H,36,40)/t21-,26+,27-,28-,29-,30-/m0/s1
InChIKeyPYEMAXTWECMDFL-FEYZTCBASA-N
XLogP3.24
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.79
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide with MolForge

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Related Compounds

(2S,3R)-2-acetamido-N-[(2S,4S,5S)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 25096867
N-[(2S,3S,5R)-5-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-cyclohexyl-3-hydroxy-1-phenylpentan-2-yl]-4-fluoro-2-hydroxybenzamide
CID 15948271
(2S)-2-acetamido-N-[(2S)-1-[(3,4-dihydroxy-1,5-diphenylpentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 54254999
methyl N-[(2S)-1-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
N-[(2S,3R)-4-(cyclopentylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 59132104
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 129035639
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-acetamido-N-[1-[[1-[(1-amino-1-oxopropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
CID 156533775
(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
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
(2S)-2-[[(2S,3S)-2-[[3-amino-4-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 122447454

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide (CID 15948846) is (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C1CCCCC1.
What is the InChIKey of (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide?
The InChIKey is PYEMAXTWECMDFL-FEYZTCBASA-N. The full InChI is InChI=1S/C32H52N4O5/c1-7-21(4)30(34-23(6)38)32(41)35-26(25-16-12-9-13-17-25)19-28(39)27(18-24-14-10-8-11-15-24)36-31(40)29(20(2)3)33-22(5)37/h8,10-11,14-15,20-21,25-30,39H,7,9,12-13,16-19H2,1-6H3,(H,33,37)(H,34,38)(H,35,41)(H,36,40)/t21-,26+,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide?
(2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide has a molecular weight of 572.79 g/mol, XLogP of 3.24, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-acetamido-N-[(1R,3S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-1-cyclohexyl-3-hydroxy-5-phenylpentyl]-3-methylpentanamide is sourced from PubChem (CID 15948846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).