[(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

C35H59N15O4+4 — CID 117072072

IUPAC[(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
SMILESCC(C)[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)Cc1cccc(C[NH+]=C(N)N)c1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NCc1ccc(C(N)=[NH2+])cc1
InChIInChI=1S/C35H55N15O4/c1-20(2)28(32(54)49-25(8-4-14-44-33(38)39)30(52)46-18-21-10-12-24(13-11-21)29(36)37)50-31(53)26(9-5-15-45-34(40)41)48-27(51)17-22-6-3-7-23(16-22)19-47-35(42)43/h3,6-7,10-13,16,20,25-26,28H,4-5,8-9,14-15,17-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/p+4/t25-,26-,28-/m0/s1
InChIKeyFRTJXIKUZAXHKN-NSVAZKTRSA-R
MW753.96 g/mol
LogP-9.76
Rot. Bonds22

About [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium

[(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 117072072) has the molecular formula C35H59N15O4+4 and a molecular weight of 753.96 g/mol. Its IUPAC name is [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
PubChem CID117072072
Molecular FormulaC35H59N15O4+4
Molecular Weight753.96 g/mol
Exact Mass753.49
IUPAC Name[(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
SMILESCC(C)[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)Cc1cccc(C[NH+]=C(N)N)c1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NCc1ccc(C(N)=[NH2+])cc1
InChIInChI=1S/C35H55N15O4/c1-20(2)28(32(54)49-25(8-4-14-44-33(38)39)30(52)46-18-21-10-12-24(13-11-21)29(36)37)50-31(53)26(9-5-15-45-34(40)41)48-27(51)17-22-6-3-7-23(16-22)19-47-35(42)43/h3,6-7,10-13,16,20,25-26,28H,4-5,8-9,14-15,17-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/p+4/t25-,26-,28-/m0/s1
InChIKeyFRTJXIKUZAXHKN-NSVAZKTRSA-R
XLogP-9.76
TPSA366.04 Ų
H-Bond Donors15
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.96
LogP ≤ 5-9.76
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 104

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 [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium (CID 117072072) is [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is CC(C)[C@H](NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)Cc1cccc(C[NH+]=C(N)N)c1)C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)NCc1ccc(C(N)=[NH2+])cc1.
What is the InChIKey of [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
The InChIKey is FRTJXIKUZAXHKN-NSVAZKTRSA-R. The full InChI is InChI=1S/C35H55N15O4/c1-20(2)28(32(54)49-25(8-4-14-44-33(38)39)30(52)46-18-21-10-12-24(13-11-21)29(36)37)50-31(53)26(9-5-15-45-34(40)41)48-27(51)17-22-6-3-7-23(16-22)19-47-35(42)43/h3,6-7,10-13,16,20,25-26,28H,4-5,8-9,14-15,17-19H2,1-2H3,(H3,36,37)(H,46,52)(H,48,51)(H,49,54)(H,50,53)(H4,38,39,44)(H4,40,41,45)(H4,42,43,47)/p+4/t25-,26-,28-/m0/s1.
What are the key properties of [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium?
[(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 753.96 g/mol, XLogP of -9.76, 22 rotatable bonds, 15 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-4-[[(2S)-2-[[(2S)-5-(diaminomethylideneazaniumyl)-2-[[2-[3-(diaminomethylideneazaniumylmethyl)phenyl]acetyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 117072072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).