N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide

C23H24N4O2 — CID 148566938

IUPACN-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)C2=CC(c3ccccc3)=CC2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(22(28)26-14-16-7-9-18(10-8-16)21(24)25)27-23(29)20-12-11-19(13-20)17-5-3-2-4-6-17/h2-11,13,15H,12,14H2,1H3,(H3,24,25)(H,26,28)(H,27,29)/t15-/m0/s1
InChIKeyMWCOEZXOGZUDPZ-HNNXBMFYSA-N
MW388.47 g/mol
LogP2.51
Rot. Bonds7

About N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide

N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide (PubChem CID 148566938) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide
PubChem CID148566938
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)C2=CC(c3ccccc3)=CC2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(22(28)26-14-16-7-9-18(10-8-16)21(24)25)27-23(29)20-12-11-19(13-20)17-5-3-2-4-6-17/h2-11,13,15H,12,14H2,1H3,(H3,24,25)(H,26,28)(H,27,29)/t15-/m0/s1
InChIKeyMWCOEZXOGZUDPZ-HNNXBMFYSA-N
XLogP2.51
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 156653793
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
CID 147649083
N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxamide;4-methyl-3-phenylcyclopenta-1,3-diene-1-carboxylic acid
CID 158047362
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
CID 149023227
N-[(4-carbamimidoylphenyl)methyl]-2-phenylbenzamide
CID 73051218
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
N-[(4-carbamimidoylphenyl)methyl]-2-[[2-[(4-morpholin-4-ylphenyl)methylamino]acetyl]amino]propanamide
CID 156851548
2-(butylsulfonylamino)-N-[1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-hydroxypropanamide
CID 21131918

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide (CID 148566938) is N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)C2=CC(c3ccccc3)=CC2)cc1.
What is the InChIKey of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide?
The InChIKey is MWCOEZXOGZUDPZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15(22(28)26-14-16-7-9-18(10-8-16)21(24)25)27-23(29)20-12-11-19(13-20)17-5-3-2-4-6-17/h2-11,13,15H,12,14H2,1H3,(H3,24,25)(H,26,28)(H,27,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide?
N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 2.51, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 148566938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).