methyl N-[1-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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 123162055) has the molecular formula C49H60N8O8 and a molecular weight of 889.07 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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	123162055
Molecular Formula	C49H60N8O8
Molecular Weight	889.07 g/mol
Exact Mass	888.45
IUPAC Name	methyl N-[1-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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)N1C(C)CCC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CC(C)CN6C(=O)C(NC(=O)OC)C6CC(C)OC(C)C6)nc54)cc2-3)[nH]1)C(C)C
InChI	InChI=1S/C49H60N8O8/c1-24(2)41(54-48(60)62-7)47(59)57-26(4)9-14-38(57)44-50-21-37(52-44)30-10-12-33-32(18-30)23-64-40-20-34-29(19-35(33)40)11-13-36-43(34)53-45(51-36)39-15-25(3)22-56(39)46(58)42(55-49(61)63-8)31-16-27(5)65-28(6)17-31/h10-13,18-21,24-28,31,38-39,41-42H,9,14-17,22-23H2,1-8H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)
InChIKey	WFENZKDICHYXTF-UHFFFAOYSA-N
XLogP	7.94
TPSA	193.10 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	65
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Analyze methyl N-[1-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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 123162055) is methyl N-[1-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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)N1C(C)CCC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CC(C)CN6C(=O)C(NC(=O)OC)C6CC(C)OC(C)C6)nc54)cc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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 WFENZKDICHYXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N8O8/c1-24(2)41(54-48(60)62-7)47(59)57-26(4)9-14-38(57)44-50-21-37(52-44)30-10-12-33-32(18-30)23-64-40-20-34-29(19-35(33)40)11-13-36-43(34)53-45(51-36)39-15-25(3)22-56(39)46(58)42(55-49(61)63-8)31-16-27(5)65-28(6)17-31/h10-13,18-21,24-28,31,38-39,41-42H,9,14-17,22-23H2,1-8H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61).

What are the key properties of methyl N-[1-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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-[2-[5-[6-[1-[2-(2,6-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]-4-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 123162055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).