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

C33H47N5O4 — CID 73355166

IUPAC(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
SMILESCCCC[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/c1-2-3-19-27(32(41)37-28(30(35)39)21-24-15-9-5-10-16-24)36-33(42)29(22-25-17-11-6-12-18-25)38-31(40)26(34)20-23-13-7-4-8-14-23/h4,6-8,11-14,17-18,24,26-29H,2-3,5,9-10,15-16,19-22,34H2,1H3,(H2,35,39)(H,36,42)(H,37,41)(H,38,40)/t26-,27+,28-,29-/m0/s1
InChIKeyGCCLPURMYVYMCP-CRNKYVSFSA-N
MW577.77 g/mol
LogP2.90
Rot. Bonds16

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

(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 73355166) has the molecular formula C33H47N5O4 and a molecular weight of 577.77 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
PubChem CID73355166
Molecular FormulaC33H47N5O4
Molecular Weight577.77 g/mol
Exact Mass577.36
IUPAC Name(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
SMILESCCCC[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/c1-2-3-19-27(32(41)37-28(30(35)39)21-24-15-9-5-10-16-24)36-33(42)29(22-25-17-11-6-12-18-25)38-31(40)26(34)20-23-13-7-4-8-14-23/h4,6-8,11-14,17-18,24,26-29H,2-3,5,9-10,15-16,19-22,34H2,1H3,(H2,35,39)(H,36,42)(H,37,41)(H,38,40)/t26-,27+,28-,29-/m0/s1
InChIKeyGCCLPURMYVYMCP-CRNKYVSFSA-N
XLogP2.90
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.77
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
The IUPAC name of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 73355166) is (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
The canonical SMILES for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CCCC[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)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
The InChIKey is GCCLPURMYVYMCP-CRNKYVSFSA-N. The full InChI is InChI=1S/C33H47N5O4/c1-2-3-19-27(32(41)37-28(30(35)39)21-24-15-9-5-10-16-24)36-33(42)29(22-25-17-11-6-12-18-25)38-31(40)26(34)20-23-13-7-4-8-14-23/h4,6-8,11-14,17-18,24,26-29H,2-3,5,9-10,15-16,19-22,34H2,1H3,(H2,35,39)(H,36,42)(H,37,41)(H,38,40)/t26-,27+,28-,29-/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 577.77 g/mol, XLogP of 2.90, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 73355166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).