2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

C29H44N8O10 — CID 176729068

IUPAC2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESC[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H44N8O10/c1-17(6-5-14-33-28(30)31)34-25(42)21(16-18-7-3-2-4-8-18)35-23(39)13-15-32-22(38)11-9-19(26(43)44)36-29(47)37-20(27(45)46)10-12-24(40)41/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3,(H,32,38)(H,34,42)(H,35,39)(H,40,41)(H,43,44)(H,45,46)(H4,30,31,33)(H2,36,37,47)/t17-,19?,20?,21+/m1/s1
InChIKeySTDAZWFKLCETHU-GHOZHQTGSA-N
MW664.72 g/mol
LogP-1.37
Rot. Bonds22

About 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (PubChem CID 176729068) has the molecular formula C29H44N8O10 and a molecular weight of 664.72 g/mol. Its IUPAC name is 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
PubChem CID176729068
Molecular FormulaC29H44N8O10
Molecular Weight664.72 g/mol
Exact Mass664.32
IUPAC Name2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
SMILESC[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H44N8O10/c1-17(6-5-14-33-28(30)31)34-25(42)21(16-18-7-3-2-4-8-18)35-23(39)13-15-32-22(38)11-9-19(26(43)44)36-29(47)37-20(27(45)46)10-12-24(40)41/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3,(H,32,38)(H,34,42)(H,35,39)(H,40,41)(H,43,44)(H,45,46)(H4,30,31,33)(H2,36,37,47)/t17-,19?,20?,21+/m1/s1
InChIKeySTDAZWFKLCETHU-GHOZHQTGSA-N
XLogP-1.37
TPSA304.73 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.72
LogP ≤ 5-1.37
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

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 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic 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

4-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
CID 18237838
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(2S)-2-[[(1S)-4-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126702193
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanedioic acid
CID 18245704
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446
(4S)-4-amino-5-[[(2S)-1-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91974548
(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 71500402
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 175883190
2-[[5-[[8-[[1-[[1-[[1-[[2-[[5-amino-1-[[5-[[2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-1-carboxypentyl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 123966244
5-amino-2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18242773
2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 5057429

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid (CID 176729068) is 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is C[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCNC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
The InChIKey is STDAZWFKLCETHU-GHOZHQTGSA-N. The full InChI is InChI=1S/C29H44N8O10/c1-17(6-5-14-33-28(30)31)34-25(42)21(16-18-7-3-2-4-8-18)35-23(39)13-15-32-22(38)11-9-19(26(43)44)36-29(47)37-20(27(45)46)10-12-24(40)41/h2-4,7-8,17,19-21H,5-6,9-16H2,1H3,(H,32,38)(H,34,42)(H,35,39)(H,40,41)(H,43,44)(H,45,46)(H4,30,31,33)(H2,36,37,47)/t17-,19?,20?,21+/m1/s1.
What are the key properties of 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid has a molecular weight of 664.72 g/mol, XLogP of -1.37, 22 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-4-[[3-[[(2S)-1-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176729068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).