2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid

C30H37N5O6 — CID 173168243

About 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid

2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid (PubChem CID 173168243) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid
• PubChem CID: 173168243
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid
• SMILES: [H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
• InChI: InChI=1S/C30H37N5O6/c1-41-29(40)34-26(31)21-13-11-19(12-14-21)17-33-28(39)30(15-22-9-5-6-10-23(22)16-30)35-27(38)25(32-18-24(36)37)20-7-3-2-4-8-20/h5-6,9-14,20,25,32H,2-4,7-8,15-18H2,1H3,(H,33,39)(H,35,38)(H,36,37)(H2,31,34,40)/t25-/m1/s1
• InChIKey: YHJWRDHBZQWJLN-RUZDIDTESA-N
• XLogP: 2.26
• TPSA: 169.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid?

The IUPAC name of 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid (CID 173168243) is 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid.

What is the SMILES notation for 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid?

The canonical SMILES for 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid is [H]/N=C(\NC(=O)OC)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1.

What is the InChIKey of 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid?

The InChIKey is YHJWRDHBZQWJLN-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37N5O6/c1-41-29(40)34-26(31)21-13-11-19(12-14-21)17-33-28(39)30(15-22-9-5-6-10-23(22)16-30)35-27(38)25(32-18-24(36)37)20-7-3-2-4-8-20/h5-6,9-14,20,25,32H,2-4,7-8,15-18H2,1H3,(H,33,39)(H,35,38)(H,36,37)(H2,31,34,40)/t25-/m1/s1.

What are the key properties of 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid?

2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid has a molecular weight of 563.66 g/mol, XLogP of 2.26, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-cyclohexyl-2-[[2-[[4-(N-methoxycarbonylcarbamimidoyl)phenyl]methylcarbamoyl]-1,3-dihydroinden-2-yl]amino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 173168243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).