methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate

C33H51N9O4 — CID 166635485

IUPACmethyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1cn(C/C=C(\C)CCC=C(C)C)c2ccccc12
InChIInChI=1S/C33H51N9O4/c1-22(2)10-7-11-23(3)16-19-42-21-24(25-12-5-6-15-28(25)42)20-29(43)40-26(13-8-17-38-32(34)35)30(44)41-27(31(45)46-4)14-9-18-39-33(36)37/h5-6,10,12,15-16,21,26-27H,7-9,11,13-14,17-20H2,1-4H3,(H,40,43)(H,41,44)(H4,34,35,38)(H4,36,37,39)/b23-16+/t26-,27-/m0/s1
InChIKeyRIGXRNHAGUTTOR-JZCANAKNSA-N
MW637.83 g/mol
LogP2.13
Rot. Bonds19

About methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate

methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate (PubChem CID 166635485) has the molecular formula C33H51N9O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate
PubChem CID166635485
Molecular FormulaC33H51N9O4
Molecular Weight637.83 g/mol
Exact Mass637.41
IUPAC Namemethyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1cn(C/C=C(\C)CCC=C(C)C)c2ccccc12
InChIInChI=1S/C33H51N9O4/c1-22(2)10-7-11-23(3)16-19-42-21-24(25-12-5-6-15-28(25)42)20-29(43)40-26(13-8-17-38-32(34)35)30(44)41-27(31(45)46-4)14-9-18-39-33(36)37/h5-6,10,12,15-16,21,26-27H,7-9,11,13-14,17-20H2,1-4H3,(H,40,43)(H,41,44)(H4,34,35,38)(H4,36,37,39)/b23-16+/t26-,27-/m0/s1
InChIKeyRIGXRNHAGUTTOR-JZCANAKNSA-N
XLogP2.13
TPSA218.23 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175839314
methyl 2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21112009
methyl (2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(1-prop-2-enylindol-3-yl)propanoylamino]hexanoyl]amino]pent-4-enoate
CID 101408577
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041
methyl (2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoate;dihydrochloride
CID 175713382
methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21120435
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[4-[(1E,3R)-3-ethenyl-3,7-dimethylocta-1,6-dienyl]phenoxy]acetyl]amino]pentanoyl]amino]pentanamide
CID 170936150
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
2-acetamido-N-[5-(diaminomethylideneamino)-1-hydrazinyl-1-oxopentan-2-yl]-3-(1H-indol-3-yl)propanamide;N-[5-(diaminomethylideneamino)-1-hydrazinyl-1-oxopentan-2-yl]-3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanamide;methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate
CID 158974560
methyl 5-(diaminomethylideneamino)-2-[[3-(1H-indol-3-yl)-2-[(2,2,2-trideuterioacetyl)amino]propanoyl]amino]pentanoate
CID 58003116
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate (CID 166635485) is methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate is COC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)Cc1cn(C/C=C(\C)CCC=C(C)C)c2ccccc12.
What is the InChIKey of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate?
The InChIKey is RIGXRNHAGUTTOR-JZCANAKNSA-N. The full InChI is InChI=1S/C33H51N9O4/c1-22(2)10-7-11-23(3)16-19-42-21-24(25-12-5-6-15-28(25)42)20-29(43)40-26(13-8-17-38-32(34)35)30(44)41-27(31(45)46-4)14-9-18-39-33(36)37/h5-6,10,12,15-16,21,26-27H,7-9,11,13-14,17-20H2,1-4H3,(H,40,43)(H,41,44)(H4,34,35,38)(H4,36,37,39)/b23-16+/t26-,27-/m0/s1.
What are the key properties of methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate?
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 637.83 g/mol, XLogP of 2.13, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-[1-[(2E)-3,7-dimethylocta-2,6-dienyl]indol-3-yl]acetyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 166635485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).