(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

C35H55N13O5 — CID 162645503

IUPAC(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
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=C(N)N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C35H55N13O5/c1-35(2,3)28(32(52)46-25(6-4-5-16-36)30(50)43-19-23-11-13-24(14-12-23)29(37)38)47-31(51)26(15-17-53-48-34(41)42)45-27(49)18-21-7-9-22(10-8-21)20-44-33(39)40/h7-14,25-26,28H,4-6,15-20,36H2,1-3H3,(H3,37,38)(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,39,40,44)(H4,41,42,48)/t25-,26-,28+/m0/s1
InChIKeyQDEKCFKLTHGFJY-UNCTUWKVSA-N
MW737.91 g/mol
LogP-1.17
Rot. Bonds21

About (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

(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 (PubChem CID 162645503) has the molecular formula C35H55N13O5 and a molecular weight of 737.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162645503
Molecular FormulaC35H55N13O5
Molecular Weight737.91 g/mol
Exact Mass737.44
IUPAC Name(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
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=C(N)N)cc2)C(C)(C)C)cc1
InChIInChI=1S/C35H55N13O5/c1-35(2,3)28(32(52)46-25(6-4-5-16-36)30(50)43-19-23-11-13-24(14-12-23)29(37)38)47-31(51)26(15-17-53-48-34(41)42)45-27(49)18-21-7-9-22(10-8-21)20-44-33(39)40/h7-14,25-26,28H,4-6,15-20,36H2,1-3H3,(H3,37,38)(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,39,40,44)(H4,41,42,48)/t25-,26-,28+/m0/s1
InChIKeyQDEKCFKLTHGFJY-UNCTUWKVSA-N
XLogP-1.17
TPSA330.32 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 5-1.17
H-Bond Donors ≤ 511
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-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 with MolForge

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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
deamino-Phg(4-MeNH2)-Hse(guanidino)-Gly(tBu)-Lys-NHBn(4-amidino)
CID 162649979
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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=C(N)N)cc2)C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is QDEKCFKLTHGFJY-UNCTUWKVSA-N. The full InChI is InChI=1S/C35H55N13O5/c1-35(2,3)28(32(52)46-25(6-4-5-16-36)30(50)43-19-23-11-13-24(14-12-23)29(37)38)47-31(51)26(15-17-53-48-34(41)42)45-27(49)18-21-7-9-22(10-8-21)20-44-33(39)40/h7-14,25-26,28H,4-6,15-20,36H2,1-3H3,(H3,37,38)(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,39,40,44)(H4,41,42,48)/t25-,26-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 737.91 g/mol, XLogP of -1.17, 21 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162645503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).