methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C49H54N8O7 — CID 123990688

About methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123990688) has the molecular formula C49H54N8O7 and a molecular weight of 867.02 g/mol. Its IUPAC name is methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123990688
• Molecular Formula: C49H54N8O7
• Molecular Weight: 867.02 g/mol
• Exact Mass: 866.41
• IUPAC Name: methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)N(C(=O)C(NC(=O)OC)C(C)C)C6CCCC6)nc54)cc2-3)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H54N8O7/c1-27(2)41(54-48(60)62-4)47(59)57(33-14-9-10-15-33)28(3)44-51-37-20-18-30-23-36-34-19-17-31(22-32(34)26-64-40(36)24-35(30)43(37)53-44)38-25-50-45(52-38)39-16-11-21-56(39)46(58)42(55-49(61)63-5)29-12-7-6-8-13-29/h6-8,12-13,17-20,22-25,27-28,33,39,41-42H,9-11,14-16,21,26H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)
• InChIKey: YXLHZSVAXRJMGW-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.02
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 123990688) is methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C(C)N(C(=O)C(NC(=O)OC)C(C)C)C6CCCC6)nc54)cc2-3)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is YXLHZSVAXRJMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N8O7/c1-27(2)41(54-48(60)62-4)47(59)57(33-14-9-10-15-33)28(3)44-51-37-20-18-30-23-36-34-19-17-31(22-32(34)26-64-40(36)24-35(30)43(37)53-44)38-25-50-45(52-38)39-16-11-21-56(39)46(58)42(55-49(61)63-5)29-12-7-6-8-13-29/h6-8,12-13,17-20,22-25,27-28,33,39,41-42H,9-11,14-16,21,26H2,1-5H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61).

What are the key properties of methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 867.02 g/mol, XLogP of 8.64, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[5-[6-[1-[cyclopentyl-[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123990688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).