(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide

C36H58N18O4 — CID 134820911

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C36H58N18O4/c37-29(38)24-13-11-23(12-14-24)19-50-30(56)25(4-1-15-47-33(39)40)53-32(58)27(6-3-17-49-35(43)44)54-31(57)26(5-2-16-48-34(41)42)52-28(55)18-21-7-9-22(10-8-21)20-51-36(45)46/h7-14,25-27H,1-6,15-20H2,(H3,37,38)(H,50,56)(H,52,55)(H,53,58)(H,54,57)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)(H4,45,46,51)/t25-,26-,27-/m0/s1
InChIKeyGTWQSCGOMODNPR-QKDODKLFSA-N
MW806.98 g/mol
LogP-3.78
Rot. Bonds25

About (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide

(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide (PubChem CID 134820911) has the molecular formula C36H58N18O4 and a molecular weight of 806.98 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
PubChem CID134820911
Molecular FormulaC36H58N18O4
Molecular Weight806.98 g/mol
Exact Mass806.49
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)cc1
InChIInChI=1S/C36H58N18O4/c37-29(38)24-13-11-23(12-14-24)19-50-30(56)25(4-1-15-47-33(39)40)53-32(58)27(6-3-17-49-35(43)44)54-31(57)26(5-2-16-48-34(41)42)52-28(55)18-21-7-9-22(10-8-21)20-51-36(45)46/h7-14,25-27H,1-6,15-20H2,(H3,37,38)(H,50,56)(H,52,55)(H,53,58)(H,54,57)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)(H4,45,46,51)/t25-,26-,27-/m0/s1
InChIKeyGTWQSCGOMODNPR-QKDODKLFSA-N
XLogP-3.78
TPSA423.87 Ų
H-Bond Donors14
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 5-3.78
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 109

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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]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
1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
CID 25113128
(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

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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide (CID 134820911) is (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide?
The InChIKey is GTWQSCGOMODNPR-QKDODKLFSA-N. The full InChI is InChI=1S/C36H58N18O4/c37-29(38)24-13-11-23(12-14-24)19-50-30(56)25(4-1-15-47-33(39)40)53-32(58)27(6-3-17-49-35(43)44)54-31(57)26(5-2-16-48-34(41)42)52-28(55)18-21-7-9-22(10-8-21)20-51-36(45)46/h7-14,25-27H,1-6,15-20H2,(H3,37,38)(H,50,56)(H,52,55)(H,53,58)(H,54,57)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)(H4,45,46,51)/t25-,26-,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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide has a molecular weight of 806.98 g/mol, XLogP of -3.78, 25 rotatable bonds, 14 hydrogen bond donors, and 9 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]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide is sourced from PubChem (CID 134820911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).