(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C39H56N6O11 — CID 160533868

IUPAC(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)CC(CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H56N6O11/c46-31(25-28(36(50)51)13-8-12-24-45(26-29-14-5-9-21-40-29)27-30-15-6-10-22-41-30)16-3-1-2-4-18-34(47)42-23-11-7-17-32(37(52)53)43-39(56)44-33(38(54)55)19-20-35(48)49/h5-6,9-10,14-15,21-22,28,32-33H,1-4,7-8,11-13,16-20,23-27H2,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,43,44,56)/t28?,32-,33-/m0/s1
InChIKeyQVXBQSKDLSPYDZ-GIAXFRNVSA-N
MW784.91 g/mol
LogP4.01
Rot. Bonds31

About (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 160533868) has the molecular formula C39H56N6O11 and a molecular weight of 784.91 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID160533868
Molecular FormulaC39H56N6O11
Molecular Weight784.91 g/mol
Exact Mass784.40
IUPAC Name(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)CC(CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C39H56N6O11/c46-31(25-28(36(50)51)13-8-12-24-45(26-29-14-5-9-21-40-29)27-30-15-6-10-22-41-30)16-3-1-2-4-18-34(47)42-23-11-7-17-32(37(52)53)43-39(56)44-33(38(54)55)19-20-35(48)49/h5-6,9-10,14-15,21-22,28,32-33H,1-4,7-8,11-13,16-20,23-27H2,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,43,44,56)/t28?,32-,33-/m0/s1
InChIKeyQVXBQSKDLSPYDZ-GIAXFRNVSA-N
XLogP4.01
TPSA265.52 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 54.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]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

2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
CID 160796568
(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 158476074
(2S)-2-[[(1S)-5-[3-[[bis(pyridin-2-ylmethyl)amino]methoxy]propanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 140660047
(2S)-6-[bis(pyridin-2-ylmethyl)amino]-2-[[(1S)-1-carboxy-4-oxo-4-sulfanylbutyl]carbamoylamino]hexanoic acid
CID 135128759
carbon monoxide;(2S)-2-[[1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methyl-4H-imidazol-4-id-2-yl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;rhenium
CID 162293433
2-[[15-[bis(pyridin-2-ylmethyl)amino]-8-oxopentadecyl]carbamoylamino]pentanoic acid
CID 161194779
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 161462159
2-[[5-[[5-[[4-[bis(pyridin-2-ylmethyl)amino]-1-carboxy-2,2,4-trimethylpentyl]amino]-5-oxopentanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 91190084

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 160533868) is (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)CC(CCCCN(Cc1ccccn1)Cc1ccccn1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is QVXBQSKDLSPYDZ-GIAXFRNVSA-N. The full InChI is InChI=1S/C39H56N6O11/c46-31(25-28(36(50)51)13-8-12-24-45(26-29-14-5-9-21-40-29)27-30-15-6-10-22-41-30)16-3-1-2-4-18-34(47)42-23-11-7-17-32(37(52)53)43-39(56)44-33(38(54)55)19-20-35(48)49/h5-6,9-10,14-15,21-22,28,32-33H,1-4,7-8,11-13,16-20,23-27H2,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,43,44,56)/t28?,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 784.91 g/mol, XLogP of 4.01, 31 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 160533868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).