(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide

C30H34N6O2 — CID 156851553

IUPAC(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCc2ccccc2)NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H34N6O2/c1-20(29(37)35-17-22-11-14-23(15-12-22)28(31)32)36-30(38)27(16-13-21-7-3-2-4-8-21)34-19-24-18-33-26-10-6-5-9-25(24)26/h2-12,14-15,18,20,27,33-34H,13,16-17,19H2,1H3,(H3,31,32)(H,35,37)(H,36,38)/t20-,27-/m0/s1
InChIKeyKQPWVFULKPABBV-DCFHFQCYSA-N
MW510.64 g/mol
LogP3.36
Rot. Bonds12

About (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide

(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide (PubChem CID 156851553) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
PubChem CID156851553
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCc2ccccc2)NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C30H34N6O2/c1-20(29(37)35-17-22-11-14-23(15-12-22)28(31)32)36-30(38)27(16-13-21-7-3-2-4-8-21)34-19-24-18-33-26-10-6-5-9-25(24)26/h2-12,14-15,18,20,27,33-34H,13,16-17,19H2,1H3,(H3,31,32)(H,35,37)(H,36,38)/t20-,27-/m0/s1
InChIKeyKQPWVFULKPABBV-DCFHFQCYSA-N
XLogP3.36
TPSA135.89 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 53.36
H-Bond Donors ≤ 56
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

(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
(2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-[(4-morpholin-4-ylphenyl)methylamino]-4-phenylbutanamide
CID 149023227
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 56683904
(2R,5R)-N-[(4-carbamimidoylphenyl)methyl]-2-methyl-4-oxo-7-phenyl-5-(1H-pyrrol-2-ylmethylamino)heptanamide
CID 148918051
2-(2-aminoethylamino)-N-[(4-carbamimidoylphenyl)methyl]propanamide;ethylbenzene
CID 156851516
(2R)-2-(5-aminopentylamino)-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175129810
(2S)-2-[2-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylamino)-1-oxopentan-2-yl]hydrazinyl]-N-[(4S)-7-(diaminomethylamino)-2,3-dioxo-1-phenylheptan-4-yl]-4-methylpentanamide
CID 70228331
3-[[4-[[5-amino-1-[(4-carbamimidoylphenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-1-(1H-indol-3-yl)-4-oxobutan-2-yl]sulfamoylmethyl]benzoic acid
CID 10305283
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
N-[(4-carbamimidoylphenyl)methyl]-2-[[3-(5-phenylmethoxy-1H-indol-3-yl)-2-(propylsulfonylamino)propanoyl]amino]pentanediamide
CID 23598182

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide (CID 156851553) is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H](CCc2ccccc2)NCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide?
The InChIKey is KQPWVFULKPABBV-DCFHFQCYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20(29(37)35-17-22-11-14-23(15-12-22)28(31)32)36-30(38)27(16-13-21-7-3-2-4-8-21)34-19-24-18-33-26-10-6-5-9-25(24)26/h2-12,14-15,18,20,27,33-34H,13,16-17,19H2,1H3,(H3,31,32)(H,35,37)(H,36,38)/t20-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide?
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide has a molecular weight of 510.64 g/mol, XLogP of 3.36, 12 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-2-(1H-indol-3-ylmethylamino)-4-phenylbutanamide is sourced from PubChem (CID 156851553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).