(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid

C39H52N7O7P — CID 70042629

IUPAC(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NP(=O)(Cc1ccccc1)Cc1ccccc1)C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)C1Cc2ccccc2C1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C33H38N3O5P.C6H14N4O2/c1-24(34-42(41,22-25-11-4-2-5-12-25)23-26-13-6-3-7-14-26)32(38)36(29-19-27-15-8-9-16-28(27)20-29)21-31(37)35-18-10-17-30(35)33(39)40;7-4(5(11)12)2-1-3-10-6(8)9/h2-9,11-16,24,29-30H,10,17-23H2,1H3,(H,34,41)(H,39,40);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t24-,30-;4-/m00/s1
InChIKeyPOUJRYBPRDUOLX-IOFDYNBPSA-N
MW761.86 g/mol
LogP3.17
Rot. Bonds16

About (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70042629) has the molecular formula C39H52N7O7P and a molecular weight of 761.86 g/mol. Its IUPAC name is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID70042629
Molecular FormulaC39H52N7O7P
Molecular Weight761.86 g/mol
Exact Mass761.37
IUPAC Name(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NP(=O)(Cc1ccccc1)Cc1ccccc1)C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)C1Cc2ccccc2C1.NC(N)=NCCC[C@H](N)C(=O)O
InChIInChI=1S/C33H38N3O5P.C6H14N4O2/c1-24(34-42(41,22-25-11-4-2-5-12-25)23-26-13-6-3-7-14-26)32(38)36(29-19-27-15-8-9-16-28(27)20-29)21-31(37)35-18-10-17-30(35)33(39)40;7-4(5(11)12)2-1-3-10-6(8)9/h2-9,11-16,24,29-30H,10,17-23H2,1H3,(H,34,41)(H,39,40);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t24-,30-;4-/m00/s1
InChIKeyPOUJRYBPRDUOLX-IOFDYNBPSA-N
XLogP3.17
TPSA234.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.86
LogP ≤ 53.17
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': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-[[(2S)-1-[(2S)-2-(dibenzylphosphorylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 70040156
methyl (2S)-1-[2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylate
CID 18602839
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[(2S)-1-[(2S)-2-(carbamoylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 70459466
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10305021
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18245950
1-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18246344
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 18245712
2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18246087
1-[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22651299
(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 175813572
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 46899741
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 10581204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid (CID 70042629) is (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid is C[C@H](NP(=O)(Cc1ccccc1)Cc1ccccc1)C(=O)N(CC(=O)N1CCC[C@H]1C(=O)O)C1Cc2ccccc2C1.NC(N)=NCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is POUJRYBPRDUOLX-IOFDYNBPSA-N. The full InChI is InChI=1S/C33H38N3O5P.C6H14N4O2/c1-24(34-42(41,22-25-11-4-2-5-12-25)23-26-13-6-3-7-14-26)32(38)36(29-19-27-15-8-9-16-28(27)20-29)21-31(37)35-18-10-17-30(35)33(39)40;7-4(5(11)12)2-1-3-10-6(8)9/h2-9,11-16,24,29-30H,10,17-23H2,1H3,(H,34,41)(H,39,40);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t24-,30-;4-/m00/s1.
What are the key properties of (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 761.86 g/mol, XLogP of 3.17, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-1-[2-[[(2S)-2-(dibenzylphosphorylamino)propanoyl]-(2,3-dihydro-1H-inden-2-yl)amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70042629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).