(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

C27H35N5O3S — CID 163226032

IUPAC(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
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)CCCCc2ccccc2)c1
InChIInChI=1S/C27H35N5O3S/c1-17(21-12-19(16-36-21)25(28)29)31-26(35)20-13-27(2)14-22(27)32(20)24(34)15-30-23(33)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12,16-17,20,22H,6-7,10-11,13-15H2,1-2H3,(H3,28,29)(H,30,33)(H,31,35)/t17-,20+,22+,27-/m1/s1
InChIKeyQOFIIPHUHCAARM-WCSGGZKSSA-N
MW509.68 g/mol
LogP3.12
Rot. Bonds11

About (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

(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 (PubChem CID 163226032) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163226032
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Name(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
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2C[C@]3(C)C[C@@H]3N2C(=O)CNC(=O)CCCCc2ccccc2)c1
InChIInChI=1S/C27H35N5O3S/c1-17(21-12-19(16-36-21)25(28)29)31-26(35)20-13-27(2)14-22(27)32(20)24(34)15-30-23(33)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12,16-17,20,22H,6-7,10-11,13-15H2,1-2H3,(H3,28,29)(H,30,33)(H,31,35)/t17-,20+,22+,27-/m1/s1
InChIKeyQOFIIPHUHCAARM-WCSGGZKSSA-N
XLogP3.12
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.12
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-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163225902
(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
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,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170164757
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
(2S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4,4-dimethyl-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 163225638
(1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 170166452
6-[[(3R,5S)-5-[[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]carbamoyl]-3-fluoro-1-[2-[(4-phenoxybenzoyl)amino]acetyl]pyrrolidin-3-yl]methoxy]hexanoic acid
CID 163224879
(2S,4R)-1-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-2-carboxamide
CID 163225416
(8S)-7-[2-[(4-benzoylbenzoyl)amino]acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 163226127
7-[2-(anthracene-2-carbonylamino)acetyl]-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170165044
(2S,4R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-4-fluoro-4-(methoxymethyl)-1-[2-[(3-methyl-4-phenoxybenzoyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 170164861

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C(\N)c1csc([C@@H](C)NC(=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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is QOFIIPHUHCAARM-WCSGGZKSSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-17(21-12-19(16-36-21)25(28)29)31-26(35)20-13-27(2)14-22(27)32(20)24(34)15-30-23(33)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12,16-17,20,22H,6-7,10-11,13-15H2,1-2H3,(H3,28,29)(H,30,33)(H,31,35)/t17-,20+,22+,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.68 g/mol, XLogP of 3.12, 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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-5-methyl-2-[2-(5-phenylpentanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 163226032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).