[1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid — IUPAC name, SMILES, InChIKey & properties

Name: [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid

[1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid (PubChem CID 146420838) has the molecular formula C45H52F2N8O8 and a molecular weight of 870.95 g/mol. Its IUPAC name is [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid.

Molecular Properties

Compound Name	[1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid
PubChem CID	146420838
Molecular Formula	C45H52F2N8O8
Molecular Weight	870.95 g/mol
Exact Mass	870.39
IUPAC Name	[1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid
SMILES	COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5C[C@H](COC(F)F)CN5C(=O)C(NC(=O)O)C(C)C)[nH]3)ccc2-4)[nH]1)C(C)C
InChI	InChI=1S/C45H52F2N8O8/c1-21(2)36(52-44(58)59)41(56)54-18-24(19-63-43(46)47)13-34(54)39-48-17-32(50-39)26-8-10-28-27(14-26)20-62-35-16-29-25(15-30(28)35)9-11-31-38(29)51-40(49-31)33-12-7-23(5)55(33)42(57)37(22(3)4)53-45(60)61-6/h8-11,14-17,21-24,33-34,36-37,43,52H,7,12-13,18-20H2,1-6H3,(H,48,50)(H,49,51)(H,53,60)(H,58,59)/t23-,24-,33-,34-,36?,37?/m0/s1
InChIKey	WZDDTDHNNSXHTH-GMDVONOCSA-N
XLogP	7.52
TPSA	204.10 Å²
H-Bond Donors	5
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.95
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Analyze [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid?

The IUPAC name of [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid (CID 146420838) is [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid.

What is the SMILES notation for [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid?

The canonical SMILES for [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid is COC(=O)NC(C(=O)N1[C@@H](C)CC[C@H]1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5C[C@H](COC(F)F)CN5C(=O)C(NC(=O)O)C(C)C)[nH]3)ccc2-4)[nH]1)C(C)C.

What is the InChIKey of [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid?

The InChIKey is WZDDTDHNNSXHTH-GMDVONOCSA-N. The full InChI is InChI=1S/C45H52F2N8O8/c1-21(2)36(52-44(58)59)41(56)54-18-24(19-63-43(46)47)13-34(54)39-48-17-32(50-39)26-8-10-28-27(14-26)20-62-35-16-29-25(15-30(28)35)9-11-31-38(29)51-40(49-31)33-12-7-23(5)55(33)42(57)37(22(3)4)53-45(60)61-6/h8-11,14-17,21-24,33-34,36-37,43,52H,7,12-13,18-20H2,1-6H3,(H,48,50)(H,49,51)(H,53,60)(H,58,59)/t23-,24-,33-,34-,36?,37?/m0/s1.

What are the key properties of [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid?

Where does this data come from?

All data for [1-[(2S,4S)-4-(difluoromethoxymethyl)-2-[5-[6-[(2S,5S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-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]carbamic acid is sourced from PubChem (CID 146420838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).