2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid

C37H43N5O9 — CID 10032662

About 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid

2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid (PubChem CID 10032662) has the molecular formula C37H43N5O9 and a molecular weight of 701.78 g/mol. Its IUPAC name is 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
• PubChem CID: 10032662
• Molecular Formula: C37H43N5O9
• Molecular Weight: 701.78 g/mol
• Exact Mass: 701.31
• IUPAC Name: 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid
• SMILES: NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
• InChI: InChI=1S/C37H43N5O9/c38-30(43)22-29(32(46)39-19-7-11-26-10-6-9-25-8-2-3-12-27(25)26)41-36(51)37(17-4-1-5-18-37)42-33(47)28(40-34(48)35(49)50)20-23-13-15-24(16-14-23)21-31(44)45/h2-3,6,8-10,12-16,28-29H,1,4-5,7,11,17-22H2,(H2,38,43)(H,39,46)(H,40,48)(H,41,51)(H,42,47)(H,44,45)(H,49,50)/t28-,29-/m0/s1
• InChIKey: XYXSUXVWOJXCIE-VMPREFPWSA-N
• XLogP: 1.51
• TPSA: 234.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.78
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

The IUPAC name of 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid (CID 10032662) is 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid.

What is the SMILES notation for 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

The canonical SMILES for 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid is NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12.

What is the InChIKey of 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

The InChIKey is XYXSUXVWOJXCIE-VMPREFPWSA-N. The full InChI is InChI=1S/C37H43N5O9/c38-30(43)22-29(32(46)39-19-7-11-26-10-6-9-25-8-2-3-12-27(25)26)41-36(51)37(17-4-1-5-18-37)42-33(47)28(40-34(48)35(49)50)20-23-13-15-24(16-14-23)21-31(44)45/h2-3,6,8-10,12-16,28-29H,1,4-5,7,11,17-22H2,(H2,38,43)(H,39,46)(H,40,48)(H,41,51)(H,42,47)(H,44,45)(H,49,50)/t28-,29-/m0/s1.

What are the key properties of 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid?

2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 701.78 g/mol, XLogP of 1.51, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[[1-[[(2S)-4-amino-1-(3-naphthalen-1-ylpropylamino)-1,4-dioxobutan-2-yl]carbamoyl]cyclohexyl]amino]-3-[4-(carboxymethyl)phenyl]-1-oxopropan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 10032662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).