(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C33H47N7O19 — CID 102404280

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESC=CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C33H47N7O19/c1-2-21(41)35-16(4-10-23(44)45)29(55)37-18(6-12-25(48)49)31(57)39-20(8-14-27(52)53)33(59)40-19(7-13-26(50)51)32(58)38-17(5-11-24(46)47)30(56)36-15(28(34)54)3-9-22(42)43/h2,15-20H,1,3-14H2,(H2,34,54)(H,35,41)(H,36,56)(H,37,55)(H,38,58)(H,39,57)(H,40,59)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyZQYKRPNNMQEPCB-RABCQHRBSA-N
MW845.77 g/mol
LogP-4.24
Rot. Bonds31

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 102404280) has the molecular formula C33H47N7O19 and a molecular weight of 845.77 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID102404280
Molecular FormulaC33H47N7O19
Molecular Weight845.77 g/mol
Exact Mass845.29
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESC=CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C33H47N7O19/c1-2-21(41)35-16(4-10-23(44)45)29(55)37-18(6-12-25(48)49)31(57)39-20(8-14-27(52)53)33(59)40-19(7-13-26(50)51)32(58)38-17(5-11-24(46)47)30(56)36-15(28(34)54)3-9-22(42)43/h2,15-20H,1,3-14H2,(H2,34,54)(H,35,41)(H,36,56)(H,37,55)(H,38,58)(H,39,57)(H,40,59)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t15-,16-,17-,18-,19-,20-/m0/s1
InChIKeyZQYKRPNNMQEPCB-RABCQHRBSA-N
XLogP-4.24
TPSA441.49 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.77
LogP ≤ 5-4.24
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic 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-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
CID 170732658
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
4-amino-5-[(1-amino-1-oxopentan-2-yl)amino]-5-oxopentanoic acid
CID 167519008
4-[[2-[(2-acetamido-4-formyl-5-hydroxypentanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123990524
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
(4R)-5-amino-4-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18647841
(4S)-4-amino-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 11000252
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18264939

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 102404280) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is C=CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZQYKRPNNMQEPCB-RABCQHRBSA-N. The full InChI is InChI=1S/C33H47N7O19/c1-2-21(41)35-16(4-10-23(44)45)29(55)37-18(6-12-25(48)49)31(57)39-20(8-14-27(52)53)33(59)40-19(7-13-26(50)51)32(58)38-17(5-11-24(46)47)30(56)36-15(28(34)54)3-9-22(42)43/h2,15-20H,1,3-14H2,(H2,34,54)(H,35,41)(H,36,56)(H,37,55)(H,38,58)(H,39,57)(H,40,59)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)/t15-,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 845.77 g/mol, XLogP of -4.24, 31 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102404280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).