(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide

C34H53N15O6 — CID 162670362

IUPAC(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C34H53N15O6/c1-34(2,3)26(30(53)46-23(12-14-54-48-32(39)40)28(51)43-17-21-8-10-22(11-9-21)27(35)36)47-29(52)24(13-15-55-49-33(41)42)45-25(50)16-19-4-6-20(7-5-19)18-44-31(37)38/h4-11,23-24,26H,12-18H2,1-3H3,(H3,35,36)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H4,37,38,44)(H4,39,40,48)(H4,41,42,49)/t23-,24-,26+/m0/s1
InChIKeyZMOPQXUTSHXPGZ-KYPHJKQUSA-N
MW767.90 g/mol
LogP-2.71
Rot. Bonds21

About (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide

(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide (PubChem CID 162670362) has the molecular formula C34H53N15O6 and a molecular weight of 767.90 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide
PubChem CID162670362
Molecular FormulaC34H53N15O6
Molecular Weight767.90 g/mol
Exact Mass767.43
IUPAC Name(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C34H53N15O6/c1-34(2,3)26(30(53)46-23(12-14-54-48-32(39)40)28(51)43-17-21-8-10-22(11-9-21)27(35)36)47-29(52)24(13-15-55-49-33(41)42)45-25(50)16-19-4-6-20(7-5-19)18-44-31(37)38/h4-11,23-24,26H,12-18H2,1-3H3,(H3,35,36)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H4,37,38,44)(H4,39,40,48)(H4,41,42,49)/t23-,24-,26+/m0/s1
InChIKeyZMOPQXUTSHXPGZ-KYPHJKQUSA-N
XLogP-2.71
TPSA377.93 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.90
LogP ≤ 5-2.71
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide 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

phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
CID 45486355
MI-1148
CID 91758390
(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
deamino-Phg(4-MeNH2)-Hse(guanidino)-Gly(tBu)-Lys-NHBn(4-amidino)
CID 162649979
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanoyl]amino]-3,3-dimethylbutanamide
CID 162672871
benzylcarbonyl-Cit-Val-Arg-NHBn(4-amidino)
CID 56673931
(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
benzylcarbonyl-Arg-Ile-Arg-NHBn(4-amidino)
CID 46191365

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide (CID 162670362) is (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCON=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)Cc2ccc(CN=C(N)N)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide?
The InChIKey is ZMOPQXUTSHXPGZ-KYPHJKQUSA-N. The full InChI is InChI=1S/C34H53N15O6/c1-34(2,3)26(30(53)46-23(12-14-54-48-32(39)40)28(51)43-17-21-8-10-22(11-9-21)27(35)36)47-29(52)24(13-15-55-49-33(41)42)45-25(50)16-19-4-6-20(7-5-19)18-44-31(37)38/h4-11,23-24,26H,12-18H2,1-3H3,(H3,35,36)(H,43,51)(H,45,50)(H,46,53)(H,47,52)(H4,37,38,44)(H4,39,40,48)(H4,41,42,49)/t23-,24-,26+/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide?
(2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide has a molecular weight of 767.90 g/mol, XLogP of -2.71, 21 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-4-(diaminomethylideneamino)oxy-1-oxobutan-2-yl]-2-[[(2S)-2-[[2-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 162670362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).