(2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide

C33H47N5O4 — CID 73349117

IUPAC(2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C33H47N5O4/c1-3-22(2)29(33(42)36-27(30(35)39)20-24-15-9-5-10-16-24)38-32(41)28(21-25-17-11-6-12-18-25)37-31(40)26(34)19-23-13-7-4-8-14-23/h4,6-8,11-14,17-18,22,24,26-29H,3,5,9-10,15-16,19-21,34H2,1-2H3,(H2,35,39)(H,36,42)(H,37,40)(H,38,41)/t22-,26-,27-,28-,29+/m0/s1
InChIKeyDFTNYAVXFHBLGZ-HNTGQZGLSA-N
MW577.77 g/mol
LogP2.76
Rot. Bonds15

About (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide

(2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide (PubChem CID 73349117) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide
PubChem CID73349117
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Name(2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C33H47N5O4/c1-3-22(2)29(33(42)36-27(30(35)39)20-24-15-9-5-10-16-24)38-32(41)28(21-25-17-11-6-12-18-25)37-31(40)26(34)19-23-13-7-4-8-14-23/h4,6-8,11-14,17-18,22,24,26-29H,3,5,9-10,15-16,19-21,34H2,1-2H3,(H2,35,39)(H,36,42)(H,37,40)(H,38,41)/t22-,26-,27-,28-,29+/m0/s1
InChIKeyDFTNYAVXFHBLGZ-HNTGQZGLSA-N
XLogP2.76
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide?
The IUPAC name of (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide (CID 73349117) is (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide.
What is the SMILES notation for (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide?
The canonical SMILES for (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide is CC[C@H](C)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O.
What is the InChIKey of (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide?
The InChIKey is DFTNYAVXFHBLGZ-HNTGQZGLSA-N. The full InChI is InChI=1S/C33H47N5O4/c1-3-22(2)29(33(42)36-27(30(35)39)20-24-15-9-5-10-16-24)38-32(41)28(21-25-17-11-6-12-18-25)37-31(40)26(34)19-23-13-7-4-8-14-23/h4,6-8,11-14,17-18,22,24,26-29H,3,5,9-10,15-16,19-21,34H2,1-2H3,(H2,35,39)(H,36,42)(H,37,40)(H,38,41)/t22-,26-,27-,28-,29+/m0/s1.
What are the key properties of (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide?
(2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide has a molecular weight of 577.77 g/mol, XLogP of 2.76, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 73349117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).