benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate

C32H35N5O6S — CID 163225174

IUPACbenzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)CCOc1ccccc1)[C@H](C(=O)NCc1cc(/C(N)=N/C(=O)OCc3ccccc3)cs1)C2
InChIInChI=1S/C32H35N5O6S/c1-32-15-25(37(26(32)16-32)28(39)18-34-27(38)12-13-42-23-10-6-3-7-11-23)30(40)35-17-24-14-22(20-44-24)29(33)36-31(41)43-19-21-8-4-2-5-9-21/h2-11,14,20,25-26H,12-13,15-19H2,1H3,(H,34,38)(H,35,40)(H2,33,36,41)/t25-,26-,32+/m0/s1
InChIKeyROORYUSWUARONO-RCXVBCEZSA-N
MW617.73 g/mol
LogP3.37
Rot. Bonds12

About benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate

benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate (PubChem CID 163225174) has the molecular formula C32H35N5O6S and a molecular weight of 617.73 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate
PubChem CID163225174
Molecular FormulaC32H35N5O6S
Molecular Weight617.73 g/mol
Exact Mass617.23
IUPAC Namebenzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)CCOc1ccccc1)[C@H](C(=O)NCc1cc(/C(N)=N/C(=O)OCc3ccccc3)cs1)C2
InChIInChI=1S/C32H35N5O6S/c1-32-15-25(37(26(32)16-32)28(39)18-34-27(38)12-13-42-23-10-6-3-7-11-23)30(40)35-17-24-14-22(20-44-24)29(33)36-31(41)43-19-21-8-4-2-5-9-21/h2-11,14,20,25-26H,12-13,15-19H2,1H3,(H,34,38)(H,35,40)(H2,33,36,41)/t25-,26-,32+/m0/s1
InChIKeyROORYUSWUARONO-RCXVBCEZSA-N
XLogP3.37
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate with MolForge

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Related Compounds

benzyl N-[5-[[[(1S,3S,5S)-5-methyl-2-[2-[4-[4-(methylsulfonimidoyl)phenoxy]butanoylamino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidoyl]carbamate
CID 172808595
3-[4-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-4-oxobutoxy]benzoic acid
CID 163225993
(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226737
(1S,3S,5S)-N-[[4-(N,N'-dimethylcarbamimidoyl)thiophen-2-yl]methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225134
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225902
(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 174197075
methyl 5-[[[(1S,3S,5S)-5-methyl-2-[2-[(3-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophene-3-carboximidate
CID 163224884
(1S,3S,5S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226032
18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[2-[(1S,3S,5S)-3-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 176760387
(1S,3S,5S)-N-[(3R)-1-(3-aminopropanoyl)pyrrolidin-3-yl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170962624
(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
CID 170165060
2-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175926768

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate (CID 163225174) is benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate is C[C@@]12C[C@@H]1N(C(=O)CNC(=O)CCOc1ccccc1)[C@H](C(=O)NCc1cc(/C(N)=N/C(=O)OCc3ccccc3)cs1)C2.
What is the InChIKey of benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate?
The InChIKey is ROORYUSWUARONO-RCXVBCEZSA-N. The full InChI is InChI=1S/C32H35N5O6S/c1-32-15-25(37(26(32)16-32)28(39)18-34-27(38)12-13-42-23-10-6-3-7-11-23)30(40)35-17-24-14-22(20-44-24)29(33)36-31(41)43-19-21-8-4-2-5-9-21/h2-11,14,20,25-26H,12-13,15-19H2,1H3,(H,34,38)(H,35,40)(H2,33,36,41)/t25-,26-,32+/m0/s1.
What are the key properties of benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate has a molecular weight of 617.73 g/mol, XLogP of 3.37, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[5-[[[(1S,3S,5S)-5-methyl-2-[2-(3-phenoxypropanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]methyl]thiophen-3-yl]methylidene]carbamate is sourced from PubChem (CID 163225174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).