(2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide

C29H33N5O2 — CID 102509178

IUPAC(2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C29H33N5O2/c30-29(31)32-18-6-11-26(28(36)34-25-17-16-23-9-4-5-10-24(23)25)33-27(35)19-20-12-14-22(15-13-20)21-7-2-1-3-8-21/h1-5,7-10,12-15,25-26H,6,11,16-19H2,(H,33,35)(H,34,36)(H4,30,31,32)/t25-,26+/m0/s1
InChIKeyXRAOYXSCVAOOHN-IZZNHLLZSA-N
MW483.62 g/mol
LogP3.24
Rot. Bonds10

About (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide (PubChem CID 102509178) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
PubChem CID102509178
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name(2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc21
InChIInChI=1S/C29H33N5O2/c30-29(31)32-18-6-11-26(28(36)34-25-17-16-23-9-4-5-10-24(23)25)33-27(35)19-20-12-14-22(15-13-20)21-7-2-1-3-8-21/h1-5,7-10,12-15,25-26H,6,11,16-19H2,(H,33,35)(H,34,36)(H4,30,31,32)/t25-,26+/m0/s1
InChIKeyXRAOYXSCVAOOHN-IZZNHLLZSA-N
XLogP3.24
TPSA122.60 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(2R)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenylphenyl)acetyl]amino]propanoyl]amino]pentanamide
CID 10395274
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
(2S)-6-amino-N-[4-(diaminomethylideneamino)butyl]-2-[[(2S)-2-[[2-(4-phenylphenyl)acetyl]amino]hexanoyl]amino]hexanamide
CID 71477955
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)heptan-4-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 118716195
N-[(2S)-1-(cyclooctylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
CID 10643949
(2S)-2-amino-N-(2,3-dihydro-1H-inden-1-yl)-3-phenylpropanamide
CID 61156315
2-[4-(2,3-dihydro-1H-inden-1-ylamino)butyl]guanidine;dihydrochloride
CID 19036733
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]butanamide
CID 95321430
(2S)-2-[(2-aminoacetyl)amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 175818781
(2S)-4-methylsulfanyl-2-(propanoylamino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 94519727
4-amino-5-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-oxopentanoic acid
CID 73229514
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-2-(methylamino)-3-(4-phenylphenyl)propanoyl]amino]-N-(4-methylpentyl)pentanamide
CID 175614175

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide (CID 102509178) is (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide is NC(N)=NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H]1CCc2ccccc21.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?
The InChIKey is XRAOYXSCVAOOHN-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H33N5O2/c30-29(31)32-18-6-11-26(28(36)34-25-17-16-23-9-4-5-10-24(23)25)33-27(35)19-20-12-14-22(15-13-20)21-7-2-1-3-8-21/h1-5,7-10,12-15,25-26H,6,11,16-19H2,(H,33,35)(H,34,36)(H4,30,31,32)/t25-,26+/m0/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide has a molecular weight of 483.62 g/mol, XLogP of 3.24, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 102509178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).