methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate (PubChem CID 157470630) has the molecular formula C46H55N7O8 and a molecular weight of 833.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate
PubChem CID	157470630
Molecular Formula	C46H55N7O8
Molecular Weight	833.99 g/mol
Exact Mass	833.41
IUPAC Name	methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate
SMILES	CC[C@H]1CC[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N1C(=O)[C@H](COC)NC(=O)OC
InChI	InChI=1S/C46H55N7O8/c1-8-29-12-16-38(53(29)43(54)37(23-58-5)50-45(56)59-6)35-19-32-31-20-40-33(18-26(31)11-14-34(32)48-35)30-13-10-27(17-28(30)22-61-40)36-21-47-42(49-36)39-15-9-25(4)52(39)44(55)41(24(2)3)51-46(57)60-7/h10-11,13-14,17-18,20-21,24-25,29,37-39,41H,8-9,12,15-16,19,22-23H2,1-7H3,(H,47,49)(H,50,56)(H,51,57)/t25-,29-,37-,38-,39-,41-/m0/s1
InChIKey	VEHMCEIEJMAZSD-OXIXCOHFSA-N
XLogP	6.99
TPSA	176.78 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.99
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Analyze methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate (CID 157470630) is methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate is CC[C@H]1CC[C@@H](C2=Nc3ccc4cc5c(cc4c3C2)OCc2cc(-c3cnc([C@@H]4CC[C@H](C)N4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N1C(=O)[C@H](COC)NC(=O)OC.

What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate?

The InChIKey is VEHMCEIEJMAZSD-OXIXCOHFSA-N. The full InChI is InChI=1S/C46H55N7O8/c1-8-29-12-16-38(53(29)43(54)37(23-58-5)50-45(56)59-6)35-19-32-31-20-40-33(18-26(31)11-14-34(32)48-35)30-13-10-27(17-28(30)22-61-40)36-21-47-42(49-36)39-15-9-25(4)52(39)44(55)41(24(2)3)51-46(57)60-7/h10-11,13-14,17-18,20-21,24-25,29,37-39,41H,8-9,12,15-16,19,22-23H2,1-7H3,(H,47,49)(H,50,56)(H,51,57)/t25-,29-,37-,38-,39-,41-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate?

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-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]-3-methoxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 157470630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).