[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium

C36H50N9O4+ — CID 137150471

IUPAC[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)NCc1ccncc1
InChIInChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/p+1/t28-,29-,30-,31-/m1/s1
InChIKeyDBOGGOVKHSCMNB-OMRVPHBLSA-O
MW672.86 g/mol
LogP-0.71
Rot. Bonds20

About [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium

[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium (PubChem CID 137150471) has the molecular formula C36H50N9O4+ and a molecular weight of 672.86 g/mol. Its IUPAC name is [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium
PubChem CID137150471
Molecular FormulaC36H50N9O4+
Molecular Weight672.86 g/mol
Exact Mass672.40
IUPAC Name[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium
SMILESCCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)NCc1ccncc1
InChIInChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/p+1/t28-,29-,30-,31-/m1/s1
InChIKeyDBOGGOVKHSCMNB-OMRVPHBLSA-O
XLogP-0.71
TPSA221.32 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 5-0.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide
CID 126498195
(2S)-2-amino-N-[(2S)-1-[[(3S,4S)-4-methyl-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-pyridin-4-ylpropanamide
CID 169180597
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
(2R)-2-[(2,2-diphenylacetyl)amino]-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 2666614
2-amino-N-(1-chloro-2-oxoheptan-3-yl)-3-phenylpropanamide
CID 134870183
(2S)-6-amino-2-[2-[[2-[[6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]acetyl]amino]butanoylamino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)hexanamide
CID 143774502
(2S)-2-[[(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 7408523
2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 21192383
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 42706052
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175735177
6-[[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]methyl]pyridine-2-carboxylic acid
CID 155783393

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium (CID 137150471) is [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium is CCCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCC[NH+]=C(N)N)C(=O)NCc1ccncc1.
What is the InChIKey of [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium?
The InChIKey is DBOGGOVKHSCMNB-OMRVPHBLSA-O. The full InChI is InChI=1S/C36H49N9O4/c1-2-3-15-30(34(48)43-29(16-10-19-41-36(38)39)33(47)42-24-27-17-20-40-21-18-27)44-35(49)31(23-26-13-8-5-9-14-26)45-32(46)28(37)22-25-11-6-4-7-12-25/h4-9,11-14,17-18,20-21,28-31H,2-3,10,15-16,19,22-24,37H2,1H3,(H,42,47)(H,43,48)(H,44,49)(H,45,46)(H4,38,39,41)/p+1/t28-,29-,30-,31-/m1/s1.
What are the key properties of [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium?
[(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium has a molecular weight of 672.86 g/mol, XLogP of -0.71, 20 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-5-oxo-5-(pyridin-4-ylmethylamino)pentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 137150471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).