(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

C50H61ClN8O11 — CID 123986804

About (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate

(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (PubChem CID 123986804) has the molecular formula C50H61ClN8O11 and a molecular weight of 985.54 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• PubChem CID: 123986804
• Molecular Formula: C50H61ClN8O11
• Molecular Weight: 985.54 g/mol
• Exact Mass: 984.41
• IUPAC Name: (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1Cl)C(N)=O
• InChI: InChI=1S/C50H61ClN8O11/c1-50(2,3)70-49(66)57-40(27-17-29-53-45(58-47(64)67-31-35-20-9-5-10-21-35)59-48(65)68-32-36-22-11-6-12-23-36)43(61)56-41(30-34-18-7-4-8-19-34)44(62)55-39(42(52)60)26-15-16-28-54-46(63)69-33-37-24-13-14-25-38(37)51/h4-14,18-25,39-41H,15-17,26-33H2,1-3H3,(H2,52,60)(H,54,63)(H,55,62)(H,56,61)(H,57,66)(H2,53,58,59,64,65)
• InChIKey: XHFYGROXVWAONN-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 266.97 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	985.54
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate (CID 123986804) is (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NC(CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OCc1ccccc1Cl)C(N)=O.

What is the InChIKey of (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

The InChIKey is XHFYGROXVWAONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61ClN8O11/c1-50(2,3)70-49(66)57-40(27-17-29-53-45(58-47(64)67-31-35-20-9-5-10-21-35)59-48(65)68-32-36-22-11-6-12-23-36)43(61)56-41(30-34-18-7-4-8-19-34)44(62)55-39(42(52)60)26-15-16-28-54-46(63)69-33-37-24-13-14-25-38(37)51/h4-14,18-25,39-41H,15-17,26-33H2,1-3H3,(H2,52,60)(H,54,63)(H,55,62)(H,56,61)(H,57,66)(H2,53,58,59,64,65).

What are the key properties of (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate?

(2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate has a molecular weight of 985.54 g/mol, XLogP of 6.32, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[6-amino-5-[[2-[[5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 123986804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).