(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid

C24H42N8O12 — CID 86279385

IUPAC(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H42N8O12/c25-8-2-1-3-12(26)20(39)30-14(4-6-17(27)35)23(42)31-15(10-33)21(40)28-9-18(36)29-13(5-7-19(37)38)22(41)32-16(11-34)24(43)44/h12-16,33-34H,1-11,25-26H2,(H2,27,35)(H,28,40)(H,29,36)(H,30,39)(H,31,42)(H,32,41)(H,37,38)(H,43,44)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyWTHKUQVFNFKBJT-QXKUPLGCSA-N
MW634.64 g/mol
LogP-6.30
Rot. Bonds23

About (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid (PubChem CID 86279385) has the molecular formula C24H42N8O12 and a molecular weight of 634.64 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
PubChem CID86279385
Molecular FormulaC24H42N8O12
Molecular Weight634.64 g/mol
Exact Mass634.29
IUPAC Name(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
SMILESNCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C24H42N8O12/c25-8-2-1-3-12(26)20(39)30-14(4-6-17(27)35)23(42)31-15(10-33)21(40)28-9-18(36)29-13(5-7-19(37)38)22(41)32-16(11-34)24(43)44/h12-16,33-34H,1-11,25-26H2,(H2,27,35)(H,28,40)(H,29,36)(H,30,39)(H,31,42)(H,32,41)(H,37,38)(H,43,44)/t12-,13-,14-,15-,16-/m0/s1
InChIKeyWTHKUQVFNFKBJT-QXKUPLGCSA-N
XLogP-6.30
TPSA355.69 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 5-6.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]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

(4S)-4-amino-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[2-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 175753536
5-amino-2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18303647
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-5-oxopentanoic acid
CID 18479675
2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
CID 18304437
4-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303636
3-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 18304762
2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18481460
5-[[4-carboxy-1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxobutan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304409
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 86279448
(4S)-4-amino-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[2-[[2-[[(2S)-1-[(3-amino-3-oxopropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10147447
2-[[4-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18305140
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18479863

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid (CID 86279385) is (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid is NCCCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid?
The InChIKey is WTHKUQVFNFKBJT-QXKUPLGCSA-N. The full InChI is InChI=1S/C24H42N8O12/c25-8-2-1-3-12(26)20(39)30-14(4-6-17(27)35)23(42)31-15(10-33)21(40)28-9-18(36)29-13(5-7-19(37)38)22(41)32-16(11-34)24(43)44/h12-16,33-34H,1-11,25-26H2,(H2,27,35)(H,28,40)(H,29,36)(H,30,39)(H,31,42)(H,32,41)(H,37,38)(H,43,44)/t12-,13-,14-,15-,16-/m0/s1.
What are the key properties of (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid?
(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid has a molecular weight of 634.64 g/mol, XLogP of -6.30, 23 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 86279385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).