tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate

C29H42N4O7 — CID 171733043

IUPACtert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOc1ccc(CN2CC(OC)[C@@]3(C[C@@H](C(N)=O)N(C(=O)[C@H](CC4CC4)N(C)C(=O)OC(C)(C)C)C3)C2=O)cc1
InChIInChI=1S/C29H42N4O7/c1-28(2,3)40-27(37)31(4)21(13-18-7-8-18)25(35)33-17-29(14-22(33)24(30)34)23(39-6)16-32(26(29)36)15-19-9-11-20(38-5)12-10-19/h9-12,18,21-23H,7-8,13-17H2,1-6H3,(H2,30,34)/t21-,22-,23?,29-/m0/s1
InChIKeyHHUOPCGQWVJBGB-NVFDEIGRSA-N
MW558.68 g/mol
LogP2.16
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 171733043) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID171733043
Molecular FormulaC29H42N4O7
Molecular Weight558.68 g/mol
Exact Mass558.31
IUPAC Nametert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCOc1ccc(CN2CC(OC)[C@@]3(C[C@@H](C(N)=O)N(C(=O)[C@H](CC4CC4)N(C)C(=O)OC(C)(C)C)C3)C2=O)cc1
InChIInChI=1S/C29H42N4O7/c1-28(2,3)40-27(37)31(4)21(13-18-7-8-18)25(35)33-17-29(14-22(33)24(30)34)23(39-6)16-32(26(29)36)15-19-9-11-20(38-5)12-10-19/h9-12,18,21-23H,7-8,13-17H2,1-6H3,(H2,30,34)/t21-,22-,23?,29-/m0/s1
InChIKeyHHUOPCGQWVJBGB-NVFDEIGRSA-N
XLogP2.16
TPSA131.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

(5S,8S)-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonane-7,8-dicarboxylic acid
CID 174241886
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733516
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733531
tert-butyl (4S)-4-cyano-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 155893093
tert-butyl N-[(2S)-1-amino-3-(oxan-4-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 58330029
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
tert-butyl 2-[(3R,5S,10S)-3-formyl-7-[(4-methoxyphenyl)methyl]-1,6-dioxo-2,7-diazaspiro[4.5]decan-10-yl]acetate
CID 11373791
(3S)-N-(cyclopropylmethyl)-1-[(4-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 95619377
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
(2S)-1-acetyl-4-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 95811271
tert-butyl 2-hydroxy-2-[(2R)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxomorpholin-2-yl]acetate
CID 118496235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate (CID 171733043) is tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate is COc1ccc(CN2CC(OC)[C@@]3(C[C@@H](C(N)=O)N(C(=O)[C@H](CC4CC4)N(C)C(=O)OC(C)(C)C)C3)C2=O)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is HHUOPCGQWVJBGB-NVFDEIGRSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-28(2,3)40-27(37)31(4)21(13-18-7-8-18)25(35)33-17-29(14-22(33)24(30)34)23(39-6)16-32(26(29)36)15-19-9-11-20(38-5)12-10-19/h9-12,18,21-23H,7-8,13-17H2,1-6H3,(H2,30,34)/t21-,22-,23?,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 558.68 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 171733043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).