(1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C31H33N5O5S — CID 163225977

IUPAC(1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)c1ccc(Oc3ccccc3)cc1)[C@H](C(=O)NC1CCc3c(/C(N)=N/O)csc3C1)C2
InChIInChI=1S/C31H33N5O5S/c1-31-14-24(30(39)34-19-9-12-22-23(28(32)35-40)17-42-25(22)13-19)36(26(31)15-31)27(37)16-33-29(38)18-7-10-21(11-8-18)41-20-5-3-2-4-6-20/h2-8,10-11,17,19,24,26,40H,9,12-16H2,1H3,(H2,32,35)(H,33,38)(H,34,39)/t19?,24-,26-,31+/m0/s1
InChIKeyQOSCWAWOFRPNOE-BXFACRQSSA-N
MW587.70 g/mol
LogP3.42
Rot. Bonds8

About (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163225977) has the molecular formula C31H33N5O5S and a molecular weight of 587.70 g/mol. Its IUPAC name is (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID163225977
Molecular FormulaC31H33N5O5S
Molecular Weight587.70 g/mol
Exact Mass587.22
IUPAC Name(1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESC[C@@]12C[C@@H]1N(C(=O)CNC(=O)c1ccc(Oc3ccccc3)cc1)[C@H](C(=O)NC1CCc3c(/C(N)=N/O)csc3C1)C2
InChIInChI=1S/C31H33N5O5S/c1-31-14-24(30(39)34-19-9-12-22-23(28(32)35-40)17-42-25(22)13-19)36(26(31)15-31)27(37)16-33-29(38)18-7-10-21(11-8-18)41-20-5-3-2-4-6-20/h2-8,10-11,17,19,24,26,40H,9,12-16H2,1H3,(H2,32,35)(H,33,38)(H,34,39)/t19?,24-,26-,31+/m0/s1
InChIKeyQOSCWAWOFRPNOE-BXFACRQSSA-N
XLogP3.42
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.70
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163226233
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
methyl (1S,3S,5S)-5-methyl-2-[2-[[4-[4-(methylsulfonimidoyl)phenoxy]benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 163226657
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
N-[2-[(3S,5R)-3-formyl-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-4-(4-methylphenoxy)benzamide
CID 169197709
(2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163225638
5-oxo-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 175926864
(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
(1S,3S,5S)-5-methyl-2-[2-[[4-(3-phenyloxetan-3-yl)benzoyl]amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 163225688
N-(4-carbamimidoylthiophen-2-yl)-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175937768
5-(oxan-2-yloxymethyl)-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 175926848

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 163225977) is (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@]12C[C@@H]1N(C(=O)CNC(=O)c1ccc(Oc3ccccc3)cc1)[C@H](C(=O)NC1CCc3c(/C(N)=N/O)csc3C1)C2.
What is the InChIKey of (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QOSCWAWOFRPNOE-BXFACRQSSA-N. The full InChI is InChI=1S/C31H33N5O5S/c1-31-14-24(30(39)34-19-9-12-22-23(28(32)35-40)17-42-25(22)13-19)36(26(31)15-31)27(37)16-33-29(38)18-7-10-21(11-8-18)41-20-5-3-2-4-6-20/h2-8,10-11,17,19,24,26,40H,9,12-16H2,1H3,(H2,32,35)(H,33,38)(H,34,39)/t19?,24-,26-,31+/m0/s1.
What are the key properties of (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 587.70 g/mol, XLogP of 3.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[3-[(Z)-N'-hydroxycarbamimidoyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-5-methyl-2-[2-[(4-phenoxybenzoyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163225977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).