(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide

C33H49N11O5 — CID 56673931

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H49N11O5/c1-20(2)27(44-30(47)25(11-7-17-40-33(38)49)42-26(45)18-21-8-4-3-5-9-21)31(48)43-24(10-6-16-39-32(36)37)29(46)41-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,41,46)(H,42,45)(H,43,48)(H,44,47)(H4,36,37,39)(H3,38,40,49)/t24-,25-,27-/m0/s1
InChIKeyCKHDGGZQLGNMKG-KLJDGLGGSA-N
MW679.83 g/mol
LogP-0.56
Rot. Bonds20

About (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide

(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide (PubChem CID 56673931) has the molecular formula C33H49N11O5 and a molecular weight of 679.83 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide
PubChem CID56673931
Molecular FormulaC33H49N11O5
Molecular Weight679.83 g/mol
Exact Mass679.39
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C33H49N11O5/c1-20(2)27(44-30(47)25(11-7-17-40-33(38)49)42-26(45)18-21-8-4-3-5-9-21)31(48)43-24(10-6-16-39-32(36)37)29(46)41-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,41,46)(H,42,45)(H,43,48)(H,44,47)(H4,36,37,39)(H3,38,40,49)/t24-,25-,27-/m0/s1
InChIKeyCKHDGGZQLGNMKG-KLJDGLGGSA-N
XLogP-0.56
TPSA285.79 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 5-0.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

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'}

Analyze (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bibo3304
CID 5311022
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-carbamimidoyl-benzylamide
CID 10453194
phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
CID 45486355
N-benzhydryl-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 53356803
N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 71586081
MI-1148
CID 91758390
3-Cyclohexyl-D-Alanyl-N-[(4-Carbamimidoylphenyl)methyl]-L-Prolinamide
CID 127053575
N-{(3r,6s,9s,12r)-6-Ethyl-12-Methyl-9-[3-(N'-Methylcarbamimidamido)propyl]-2,5,8,11-Tetraoxo-3-Phenyl-1,4,7,10-Tetraazacyclotetradecan-12-Yl}-2-Methylpropanamide
CID 129010138
N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 25113617
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[3-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
CID 73437618
Ac-LLLLRVK-Amba
CID 75593419
deamino-Phg(4-MeNH2)-Arg-Gly(tBu)-Arg-NHBn(4-amidino)
CID 132281928

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide (CID 56673931) is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide?
The InChIKey is CKHDGGZQLGNMKG-KLJDGLGGSA-N. The full InChI is InChI=1S/C33H49N11O5/c1-20(2)27(44-30(47)25(11-7-17-40-33(38)49)42-26(45)18-21-8-4-3-5-9-21)31(48)43-24(10-6-16-39-32(36)37)29(46)41-19-22-12-14-23(15-13-22)28(34)35/h3-5,8-9,12-15,20,24-25,27H,6-7,10-11,16-19H2,1-2H3,(H3,34,35)(H,41,46)(H,42,45)(H,43,48)(H,44,47)(H4,36,37,39)(H3,38,40,49)/t24-,25-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide has a molecular weight of 679.83 g/mol, XLogP of -0.56, 20 rotatable bonds, 10 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(carbamoylamino)-2-[(2-phenylacetyl)amino]pentanamide is sourced from PubChem (CID 56673931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).