(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide

C34H53N11O5 — CID 162649979

IUPAC(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)Cc2ccc(CN)cc2)C(C)(C)C)cc1
InChIInChI=1S/C34H53N11O5/c1-34(2,3)28(32(49)43-25(6-4-5-16-35)30(47)41-20-23-11-13-24(14-12-23)29(37)38)44-31(48)26(15-17-50-45-33(39)40)42-27(46)18-21-7-9-22(19-36)10-8-21/h7-14,25-26,28H,4-6,15-20,35-36H2,1-3H3,(H3,37,38)(H,41,47)(H,42,46)(H,43,49)(H,44,48)(H4,39,40,45)/t25-,26-,28+/m0/s1
InChIKeyAVASYHYWDXXRFD-UNCTUWKVSA-N
MW695.87 g/mol
LogP-0.49
Rot. Bonds20

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide (PubChem CID 162649979) has the molecular formula C34H53N11O5 and a molecular weight of 695.87 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
PubChem CID162649979
Molecular FormulaC34H53N11O5
Molecular Weight695.87 g/mol
Exact Mass695.42
IUPAC Name(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)Cc2ccc(CN)cc2)C(C)(C)C)cc1
InChIInChI=1S/C34H53N11O5/c1-34(2,3)28(32(49)43-25(6-4-5-16-35)30(47)41-20-23-11-13-24(14-12-23)29(37)38)44-31(48)26(15-17-50-45-33(39)40)42-27(46)18-21-7-9-22(19-36)10-8-21/h7-14,25-26,28H,4-6,15-20,35-36H2,1-3H3,(H3,37,38)(H,41,47)(H,42,46)(H,43,49)(H,44,48)(H4,39,40,45)/t25-,26-,28+/m0/s1
InChIKeyAVASYHYWDXXRFD-UNCTUWKVSA-N
XLogP-0.49
TPSA291.94 Ų
H-Bond Donors10
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 5-0.49
H-Bond Donors ≤ 510
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide 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
deamino-Phg(4-MeNH2)-Arg-Gly(tBu)-Arg-NHBn(4-amidino)
CID 132281928
(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
CID 162670362
CID 162670362
(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
(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-[4-[(diaminomethylideneamino)methyl]phenyl]acetyl]amino]pentanamide
CID 46191626
benzylcarbonyl-Arg-Ala(guanidino)-Arg-NHBn(4-amidino)
CID 53380708

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide (CID 162649979) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCON=C(N)N)NC(=O)Cc2ccc(CN)cc2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
The InChIKey is AVASYHYWDXXRFD-UNCTUWKVSA-N. The full InChI is InChI=1S/C34H53N11O5/c1-34(2,3)28(32(49)43-25(6-4-5-16-35)30(47)41-20-23-11-13-24(14-12-23)29(37)38)44-31(48)26(15-17-50-45-33(39)40)42-27(46)18-21-7-9-22(19-36)10-8-21/h7-14,25-26,28H,4-6,15-20,35-36H2,1-3H3,(H3,37,38)(H,41,47)(H,42,46)(H,43,49)(H,44,48)(H4,39,40,45)/t25-,26-,28+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide?
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide has a molecular weight of 695.87 g/mol, XLogP of -0.49, 20 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[4-(aminomethyl)phenyl]acetyl]amino]-4-(diaminomethylideneamino)oxybutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N-[(4-carbamimidoylphenyl)methyl]hexanamide is sourced from PubChem (CID 162649979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).