(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide

C34H45N3O3 — CID 173102162

IUPAC(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C34H45N3O3/c1-23(2)13-30(32(39)35-29(22-38)17-24-9-5-3-6-10-24)36-33(40)31(18-25-11-7-4-8-12-25)37-34-19-26-14-27(20-34)16-28(15-26)21-34/h3-12,22-23,26-31,37H,13-21H2,1-2H3,(H,35,39)(H,36,40)/t26?,27?,28?,29-,30+,31-,34?/m0/s1
InChIKeyZQSWTWFDFZZTSX-XKJADAKJSA-N
MW543.75 g/mol
LogP4.61
Rot. Bonds13

About (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 173102162) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
PubChem CID173102162
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Name(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
SMILESCC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C34H45N3O3/c1-23(2)13-30(32(39)35-29(22-38)17-24-9-5-3-6-10-24)36-33(40)31(18-25-11-7-4-8-12-25)37-34-19-26-14-27(20-34)16-28(15-26)21-34/h3-12,22-23,26-31,37H,13-21H2,1-2H3,(H,35,39)(H,36,40)/t26?,27?,28?,29-,30+,31-,34?/m0/s1
InChIKeyZQSWTWFDFZZTSX-XKJADAKJSA-N
XLogP4.61
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
(3S)-3-[[(2S)-2-[[2-(1-adamantyl)acetyl]amino]-4-methylpentanoyl]amino]-2-oxo-4-phenylbutanoic acid
CID 24906165
(2S)-2,6-diamino-N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]hexanamide
CID 16750072
[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]-3-phenylpropan-2-yl]carbamic acid
CID 134556289
methyl (2R)-2-[[(2R)-2-(adamantane-1-carbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7897072
2-(1-adamantylamino)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-5-(diaminomethylideneamino)pentanamide
CID 10279384
(2S)-N-[(2S)-1-[[(E,3S)-1-(1-adamantylsulfonyl)-5-methylhex-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-azido-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 46196936
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The IUPAC name of (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 173102162) is (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide.
What is the SMILES notation for (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The canonical SMILES for (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide is CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2)C(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?
The InChIKey is ZQSWTWFDFZZTSX-XKJADAKJSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-23(2)13-30(32(39)35-29(22-38)17-24-9-5-3-6-10-24)36-33(40)31(18-25-11-7-4-8-12-25)37-34-19-26-14-27(20-34)16-28(15-26)21-34/h3-12,22-23,26-31,37H,13-21H2,1-2H3,(H,35,39)(H,36,40)/t26?,27?,28?,29-,30+,31-,34?/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?
(2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 543.75 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(1-adamantylamino)-3-phenylpropanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 173102162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).