benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

C44H56N8O12S — CID 10605804

About benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate

benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (PubChem CID 10605804) has the molecular formula C44H56N8O12S and a molecular weight of 921.04 g/mol. Its IUPAC name is benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
• PubChem CID: 10605804
• Molecular Formula: C44H56N8O12S
• Molecular Weight: 921.04 g/mol
• Exact Mass: 920.37
• IUPAC Name: benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
• SMILES: COC(=O)/N=C(\NC(=O)C(CNC(=O)OC(C)(C)C)N(C)C(=O)C[C@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)SC
• InChI: InChI=1S/C44H56N8O12S/c1-44(2,3)64-39(55)46-26-34(36(54)48-38(65-6)50-40(56)60-5)51(4)35(53)25-33(47-41(57)61-27-30-17-10-7-11-18-30)23-16-24-52(43(59)63-29-32-21-14-9-15-22-32)37(45)49-42(58)62-28-31-19-12-8-13-20-31/h7-15,17-22,33-34H,16,23-29H2,1-6H3,(H,46,55)(H,47,57)(H2,45,49,58)(H,48,50,54,56)/t33-,34?/m0/s1
• InChIKey: NZXCRCDUGSKTOA-CDRRMRQFSA-N
• XLogP: 5.70
• TPSA: 258.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.04
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The IUPAC name of benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate (CID 10605804) is benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The canonical SMILES for benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is COC(=O)/N=C(\NC(=O)C(CNC(=O)OC(C)(C)C)N(C)C(=O)C[C@H](CCCN(C(=O)OCc1ccccc1)/C(N)=N/C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)SC.

What is the InChIKey of benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?

The InChIKey is NZXCRCDUGSKTOA-CDRRMRQFSA-N. The full InChI is InChI=1S/C44H56N8O12S/c1-44(2,3)64-39(55)46-26-34(36(54)48-38(65-6)50-40(56)60-5)51(4)35(53)25-33(47-41(57)61-27-30-17-10-7-11-18-30)23-16-24-52(43(59)63-29-32-21-14-9-15-22-32)37(45)49-42(58)62-28-31-19-12-8-13-20-31/h7-15,17-22,33-34H,16,23-29H2,1-6H3,(H,46,55)(H,47,57)(H2,45,49,58)(H,48,50,54,56)/t33-,34?/m0/s1.

What are the key properties of benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate?

benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate has a molecular weight of 921.04 g/mol, XLogP of 5.70, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate is sourced from PubChem (CID 10605804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).