(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide

C29H35N5O2 — CID 153286744

IUPAC(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)(NCCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C29H35N5O2/c1-21(27(35)33-20-24-12-14-25(15-13-24)26(30)31)29(28(32)36,18-16-22-8-4-2-5-9-22)34-19-17-23-10-6-3-7-11-23/h2-15,21,34H,16-20H2,1H3,(H3,30,31)(H2,32,36)(H,33,35)/t21-,29?/m1/s1
InChIKeyACUMPIMWIIXNBC-QYWNIODHSA-N
MW485.63 g/mol
LogP2.91
Rot. Bonds13

About (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide

(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide (PubChem CID 153286744) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide.

Molecular Properties

Compound Name(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
PubChem CID153286744
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)(NCCc2ccccc2)C(N)=O)cc1
InChIInChI=1S/C29H35N5O2/c1-21(27(35)33-20-24-12-14-25(15-13-24)26(30)31)29(28(32)36,18-16-22-8-4-2-5-9-22)34-19-17-23-10-6-3-7-11-23/h2-15,21,34H,16-20H2,1H3,(H3,30,31)(H2,32,36)(H,33,35)/t21-,29?/m1/s1
InChIKeyACUMPIMWIIXNBC-QYWNIODHSA-N
XLogP2.91
TPSA134.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

(3S)-N'-[(4-carbamimidoylphenyl)methyl]-2-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153287005
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[2-(4-hydroxyphenyl)ethylamino]-4-phenylbutanamide
CID 151420769
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-5-(pentylamino)-7-phenylheptanamide
CID 159029340
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-4-phenylbutanamide
CID 147649083
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
CID 23283482
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
CID 156851553
methyl 6-[[(2R)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]amino]-4-phenylbutan-2-yl]amino]hexanoate
CID 167844937
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-7-phenyl-5-(1H-pyrrol-2-ylmethylamino)heptanamide
CID 148918051
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
CID 149023227
4-[[[(E)-4-oxo-5-phenylpent-2-en-3-yl]amino]methyl]benzenecarboximidamide
CID 91469012

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide?
The IUPAC name of (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide (CID 153286744) is (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide.
What is the SMILES notation for (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide?
The canonical SMILES for (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H](C)C(CCc2ccccc2)(NCCc2ccccc2)C(N)=O)cc1.
What is the InChIKey of (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide?
The InChIKey is ACUMPIMWIIXNBC-QYWNIODHSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-21(27(35)33-20-24-12-14-25(15-13-24)26(30)31)29(28(32)36,18-16-22-8-4-2-5-9-22)34-19-17-23-10-6-3-7-11-23/h2-15,21,34H,16-20H2,1H3,(H3,30,31)(H2,32,36)(H,33,35)/t21-,29?/m1/s1.
What are the key properties of (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide?
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide has a molecular weight of 485.63 g/mol, XLogP of 2.91, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide is sourced from PubChem (CID 153286744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).