methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 160844216) has the molecular formula C51H57N7O8 and a molecular weight of 896.06 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name	methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID	160844216
Molecular Formula	C51H57N7O8
Molecular Weight	896.06 g/mol
Exact Mass	895.43
IUPAC Name	methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILES	CCO[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]3)ccc2-5)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChI	InChI=1S/C51H57N7O8/c1-7-28(3)45(55-50(61)63-5)49(60)58-29(4)14-19-42(58)47-52-25-41(54-47)32-15-17-35-33(20-32)27-66-44-24-36-31(21-38(35)44)16-18-39-37(36)23-40(53-39)43-22-34(65-8-2)26-57(43)48(59)46(56-51(62)64-6)30-12-10-9-11-13-30/h9-13,15-18,20-21,24-25,28-29,34,42-43,45-46H,7-8,14,19,22-23,26-27H2,1-6H3,(H,52,54)(H,55,61)(H,56,62)/t28-,29-,34-,42-,43-,45-,46+/m0/s1
InChIKey	ZYSGQFYZJRIONO-NAYSCKNSSA-N
XLogP	8.34
TPSA	176.78 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	12
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.06
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Analyze methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 160844216) is methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CCO[C@H]1C[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]3)ccc2-5)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

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

The InChIKey is ZYSGQFYZJRIONO-NAYSCKNSSA-N. The full InChI is InChI=1S/C51H57N7O8/c1-7-28(3)45(55-50(61)63-5)49(60)58-29(4)14-19-42(58)47-52-25-41(54-47)32-15-17-35-33(20-32)27-66-44-24-36-31(21-38(35)44)16-18-39-37(36)23-40(53-39)43-22-34(65-8-2)26-57(43)48(59)46(56-51(62)64-6)30-12-10-9-11-13-30/h9-13,15-18,20-21,24-25,28-29,34,42-43,45-46H,7-8,14,19,22-23,26-27H2,1-6H3,(H,52,54)(H,55,61)(H,56,62)/t28-,29-,34-,42-,43-,45-,46+/m0/s1.

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

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-4-ethoxy-2-[17-[2-[(2S,5S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 160844216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).