methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-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-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155196189) has the molecular formula C44H52N8O8 and a molecular weight of 820.95 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	155196189
Molecular Formula	C44H52N8O8
Molecular Weight	820.95 g/mol
Exact Mass	820.39
IUPAC Name	methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@H](CO)NC(=O)OC)nc65)cc3-4)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
InChI	InChI=1S/C44H52N8O8/c1-7-27-11-15-34(52(27)42(55)37(22(2)3)50-44(57)59-6)39-45-19-32(47-39)25-9-12-28-26(16-25)21-60-36-18-29-24(17-30(28)36)10-13-31-38(29)49-40(46-31)35-14-8-23(4)51(35)41(54)33(20-53)48-43(56)58-5/h9-10,12-13,16-19,22-23,27,33-35,37,53H,7-8,11,14-15,20-21H2,1-6H3,(H,45,47)(H,46,49)(H,48,56)(H,50,57)/t23-,27-,33-,34-,35-,37-/m0/s1
InChIKey	LSGXMARWJGPAIP-LQRIMLISSA-N
XLogP	6.26
TPSA	204.10 Å²
H-Bond Donors	5
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Analyze methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155196189) is methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1CC[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@H](CO)NC(=O)OC)nc65)cc3-4)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LSGXMARWJGPAIP-LQRIMLISSA-N. The full InChI is InChI=1S/C44H52N8O8/c1-7-27-11-15-34(52(27)42(55)37(22(2)3)50-44(57)59-6)39-45-19-32(47-39)25-9-12-28-26(16-25)21-60-36-18-29-24(17-30(28)36)10-13-31-38(29)49-40(46-31)35-14-8-23(4)51(35)41(54)33(20-53)48-43(56)58-5/h9-10,12-13,16-19,22-23,27,33-35,37,53H,7-8,11,14-15,20-21H2,1-6H3,(H,45,47)(H,46,49)(H,48,56)(H,50,57)/t23-,27-,33-,34-,35-,37-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate?

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,5S)-2-ethyl-5-[5-[6-[(2S,5S)-1-[(2S)-3-hydroxy-2-(methoxycarbonylamino)propanoyl]-5-methylpyrrolidin-2-yl]-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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155196189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).