(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H33N5O3S — CID 163226737

IUPAC(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)CCCCc2ccccc2)c1
InChIInChI=1S/C26H33N5O3S/c1-26-12-20(25(34)30-14-19-11-18(16-35-19)24(27)28)31(21(26)13-26)23(33)15-29-22(32)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,16,20-21H,5-6,9-10,12-15H2,1H3,(H3,27,28)(H,29,32)(H,30,34)/t20-,21-,26+/m0/s1
InChIKeyUKJKLYOOYXCOAF-ISJBWFOZSA-N
MW495.65 g/mol
LogP2.56
Rot. Bonds11

About (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 163226737) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID163226737
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)CCCCc2ccccc2)c1
InChIInChI=1S/C26H33N5O3S/c1-26-12-20(25(34)30-14-19-11-18(16-35-19)24(27)28)31(21(26)13-26)23(33)15-29-22(32)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,16,20-21H,5-6,9-10,12-15H2,1H3,(H3,27,28)(H,29,32)(H,30,34)/t20-,21-,26+/m0/s1
InChIKeyUKJKLYOOYXCOAF-ISJBWFOZSA-N
XLogP2.56
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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
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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225902
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
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
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
(7S)-7-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-6-[2-(4-phenoxybutanoylamino)acetyl]-2,6-diazaspiro[3.4]octane-2-carboxylic acid
CID 170165060
N-[(4-carbamimidoylthiophen-2-yl)methyl]-1-[2-(nonanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 167395656
N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(2,2-difluoroethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226178
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-phenoxy-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163225712
(2S,4R)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxamide
CID 163226424

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (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) is (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)CCCCc2ccccc2)c1.
What is the InChIKey of (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is UKJKLYOOYXCOAF-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-26-12-20(25(34)30-14-19-11-18(16-35-19)24(27)28)31(21(26)13-26)23(33)15-29-22(32)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11,16,20-21H,5-6,9-10,12-15H2,1H3,(H3,27,28)(H,29,32)(H,30,34)/t20-,21-,26+/m0/s1.
What are the key properties of (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 2.56, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163226737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).