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

C32H49N15O4 — CID 53380708

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C32H49N15O4/c33-26(34)21-12-10-20(11-13-21)17-43-27(49)22(8-4-14-41-30(35)36)46-29(51)24(18-44-32(39)40)47-28(50)23(9-5-15-42-31(37)38)45-25(48)16-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2,(H3,33,34)(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,35,36,41)(H4,37,38,42)(H4,39,40,44)/t22-,23-,24-/m0/s1
InChIKeyOQZIYXZXILKEMC-HJOGWXRNSA-N
MW707.85 g/mol
LogP-3.34
Rot. Bonds21

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

(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide (PubChem CID 53380708) has the molecular formula C32H49N15O4 and a molecular weight of 707.85 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
PubChem CID53380708
Molecular FormulaC32H49N15O4
Molecular Weight707.85 g/mol
Exact Mass707.41
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1
InChIInChI=1S/C32H49N15O4/c33-26(34)21-12-10-20(11-13-21)17-43-27(49)22(8-4-14-41-30(35)36)46-29(51)24(18-44-32(39)40)47-28(50)23(9-5-15-42-31(37)38)45-25(48)16-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2,(H3,33,34)(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,35,36,41)(H4,37,38,42)(H4,39,40,44)/t22-,23-,24-/m0/s1
InChIKeyOQZIYXZXILKEMC-HJOGWXRNSA-N
XLogP-3.34
TPSA359.47 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 5-3.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-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
(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
H-Arg-Arg-Arg-Val-Arg-NHBn(4-amidino)
CID 132281929
(2S)-6-amino-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2S)-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]hexanamide
CID 162645503

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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide (CID 53380708) is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?
The InChIKey is OQZIYXZXILKEMC-HJOGWXRNSA-N. The full InChI is InChI=1S/C32H49N15O4/c33-26(34)21-12-10-20(11-13-21)17-43-27(49)22(8-4-14-41-30(35)36)46-29(51)24(18-44-32(39)40)47-28(50)23(9-5-15-42-31(37)38)45-25(48)16-19-6-2-1-3-7-19/h1-3,6-7,10-13,22-24H,4-5,8-9,14-18H2,(H3,33,34)(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,35,36,41)(H4,37,38,42)(H4,39,40,44)/t22-,23-,24-/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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide has a molecular weight of 707.85 g/mol, XLogP of -3.34, 21 rotatable bonds, 12 hydrogen bond donors, and 8 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-(diaminomethylideneamino)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide is sourced from PubChem (CID 53380708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).