(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

C24H38N4O5 — CID 25160196

IUPAC(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCOc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C24H38N4O5/c1-33-19-12-10-18(11-13-19)16-26-22(29)21(15-17-7-3-2-4-8-17)28-24(32)27-20(23(30)31)9-5-6-14-25/h10-13,17,20-21H,2-9,14-16,25H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/t20-,21+/m0/s1
InChIKeyVEDZNKIGSSHCLR-LEWJYISDSA-N
MW462.59 g/mol
LogP2.53
Rot. Bonds13

About (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (PubChem CID 25160196) has the molecular formula C24H38N4O5 and a molecular weight of 462.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
PubChem CID25160196
Molecular FormulaC24H38N4O5
Molecular Weight462.59 g/mol
Exact Mass462.28
IUPAC Name(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
SMILESCOc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)cc1
InChIInChI=1S/C24H38N4O5/c1-33-19-12-10-18(11-13-19)16-26-22(29)21(15-17-7-3-2-4-8-17)28-24(32)27-20(23(30)31)9-5-6-14-25/h10-13,17,20-21H,2-9,14-16,25H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/t20-,21+/m0/s1
InChIKeyVEDZNKIGSSHCLR-LEWJYISDSA-N
XLogP2.53
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid (CID 25160196) is (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=O)N[C@@H](CCCCN)C(=O)O)cc1.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
The InChIKey is VEDZNKIGSSHCLR-LEWJYISDSA-N. The full InChI is InChI=1S/C24H38N4O5/c1-33-19-12-10-18(11-13-19)16-26-22(29)21(15-17-7-3-2-4-8-17)28-24(32)27-20(23(30)31)9-5-6-14-25/h10-13,17,20-21H,2-9,14-16,25H2,1H3,(H,26,29)(H,30,31)(H2,27,28,32)/t20-,21+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid has a molecular weight of 462.59 g/mol, XLogP of 2.53, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 25160196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).