(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide

C28H42N4O4 — CID 10368652

IUPAC(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C28H42N4O4/c1-17(2)23(29)27(35)31-21(15-19-11-7-5-8-12-19)25(33)26(34)22(16-20-13-9-6-10-14-20)32-28(36)24(30)18(3)4/h5-14,17-18,21-26,33-34H,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/t21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyBABCLRPKNPMXJL-MGEKTERKSA-N
MW498.67 g/mol
LogP1.13
Rot. Bonds13

About (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide (PubChem CID 10368652) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
PubChem CID10368652
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C
InChIInChI=1S/C28H42N4O4/c1-17(2)23(29)27(35)31-21(15-19-11-7-5-8-12-19)25(33)26(34)22(16-20-13-9-6-10-14-20)32-28(36)24(30)18(3)4/h5-14,17-18,21-26,33-34H,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/t21-,22-,23-,24-,25+,26+/m0/s1
InChIKeyBABCLRPKNPMXJL-MGEKTERKSA-N
XLogP1.13
TPSA150.70 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 51.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide with MolForge

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Related Compounds

(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
[(2S,3S,5S)-5-[(2-amino-3-methylbutanoyl)amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamic acid
CID 134262506
2-amino-N-[4-(cyclopropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-methylbutanamide;hydrochloride
CID 146222527
(2S)-2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-methylbutanamide
CID 10988719
2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 55168250
(2R)-2-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-3-methylbutanamide
CID 79013366
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(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
(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
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2S,3S,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22881820

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide (CID 10368652) is (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide?
The InChIKey is BABCLRPKNPMXJL-MGEKTERKSA-N. The full InChI is InChI=1S/C28H42N4O4/c1-17(2)23(29)27(35)31-21(15-19-11-7-5-8-12-19)25(33)26(34)22(16-20-13-9-6-10-14-20)32-28(36)24(30)18(3)4/h5-14,17-18,21-26,33-34H,15-16,29-30H2,1-4H3,(H,31,35)(H,32,36)/t21-,22-,23-,24-,25+,26+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide has a molecular weight of 498.67 g/mol, XLogP of 1.13, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10368652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).