tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C26H37N5O7 — CID 112758124

About tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 112758124) has the molecular formula C26H37N5O7 and a molecular weight of 531.61 g/mol. Its IUPAC name is tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• PubChem CID: 112758124
• Molecular Formula: C26H37N5O7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.27
• IUPAC Name: tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C26H37N5O7/c1-15-13-20(32)36-19-14-16(10-11-17(15)19)29-21(33)18(27)9-8-12-28-22(30-23(34)37-25(2,3)4)31-24(35)38-26(5,6)7/h10-11,13-14,18H,8-9,12,27H2,1-7H3,(H,29,33)(H2,28,30,31,34,35)/t18-/m0/s1
• InChIKey: TUBIJMCTIUBMPU-SFHVURJKSA-N
• XLogP: 3.55
• TPSA: 174.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 112758124) is tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

The InChIKey is TUBIJMCTIUBMPU-SFHVURJKSA-N. The full InChI is InChI=1S/C26H37N5O7/c1-15-13-20(32)36-19-14-16(10-11-17(15)19)29-21(33)18(27)9-8-12-28-22(30-23(34)37-25(2,3)4)31-24(35)38-26(5,6)7/h10-11,13-14,18H,8-9,12,27H2,1-7H3,(H,29,33)(H2,28,30,31,34,35)/t18-/m0/s1.

What are the key properties of tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?

tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 531.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[(4S)-4-amino-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 112758124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).