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

Name: methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129252938) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 g/mol. Its IUPAC name is methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID	129252938
Molecular Formula	C48H58N8O7
Molecular Weight	859.04 g/mol
Exact Mass	858.44
IUPAC Name	methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILES	COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCCCC6)nc54)cc2-3)[nH]1)C(C)C
InChI	InChI=1S/C48H58N8O7/c1-25(2)40(53-47(59)61-5)45(57)55-26(3)12-18-37(55)43-49-23-36(51-43)30-14-16-32-31(20-30)24-63-39-22-33-29(21-34(32)39)15-17-35-42(33)52-44(50-35)38-19-13-27(4)56(38)46(58)41(54-48(60)62-6)28-10-8-7-9-11-28/h14-17,20-23,25-28,37-38,40-41H,7-13,18-19,24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27-,37-,38-,40?,41-/m0/s1
InChIKey	AKOKDGHFLKUDJY-KWJUFFRSSA-N
XLogP	8.46
TPSA	183.87 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Analyze methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-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-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129252938) is methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C6CCCCC6)nc54)cc2-3)[nH]1)C(C)C.

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

The InChIKey is AKOKDGHFLKUDJY-KWJUFFRSSA-N. The full InChI is InChI=1S/C48H58N8O7/c1-25(2)40(53-47(59)61-5)45(57)55-26(3)12-18-37(55)43-49-23-36(51-43)30-14-16-32-31(20-30)24-63-39-22-33-29(21-34(32)39)15-17-35-42(33)52-44(50-35)38-19-13-27(4)56(38)46(58)41(54-48(60)62-6)28-10-8-7-9-11-28/h14-17,20-23,25-28,37-38,40-41H,7-13,18-19,24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27-,37-,38-,40?,41-/m0/s1.

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

Where does this data come from?

All data for methyl N-[1-[(2S,5S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129252938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).