CID 58038762

C31H50N7O11 — CID 58038762

IUPAC—
SMILESN[CH]Cc1cn(CCCCC(CC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C31H50N7O11/c32-16-15-22-20-38(37-36-22)18-8-6-9-21(28(43)44)19-23(39)10-3-1-2-4-12-26(40)33-17-7-5-11-24(29(45)46)34-31(49)35-25(30(47)48)13-14-27(41)42/h16,20-21,24-25H,1-15,17-19,32H2,(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)
InChIKeyBHGHGTZPIWFCAR-UHFFFAOYSA-N
MW696.78 g/mol
LogP1.47
Rot. Bonds29

About CID 58038762

CID 58038762 (PubChem CID 58038762) has the molecular formula C31H50N7O11 and a molecular weight of 696.78 g/mol.

Molecular Properties

Compound NameCID 58038762
PubChem CID58038762
Molecular FormulaC31H50N7O11
Molecular Weight696.78 g/mol
Exact Mass696.36
IUPAC Name—
SMILESN[CH]Cc1cn(CCCCC(CC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)nn1
InChIInChI=1S/C31H50N7O11/c32-16-15-22-20-38(37-36-22)18-8-6-9-21(28(43)44)19-23(39)10-3-1-2-4-12-26(40)33-17-7-5-11-24(29(45)46)34-31(49)35-25(30(47)48)13-14-27(41)42/h16,20-21,24-25H,1-15,17-19,32H2,(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49)
InChIKeyBHGHGTZPIWFCAR-UHFFFAOYSA-N
XLogP1.47
TPSA293.23 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.78
LogP ≤ 51.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
(2R)-2-[[(1S)-1-carboxy-5-(4-ethyltriazol-1-yl)pentyl]carbamoylamino]pentanedioic acid
CID 170047972
(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)-1-carboxy-5-[3-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 126590556
2-[[5-[4-[6-[[4-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 144721884
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
(2S)-2-[[1-carboxy-5-[[(4S)-5-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-4-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-5-oxopentanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 140909445
(2S)-2-[[5-[[8-[[5-[4-[[6-[(5-amino-1-carboxypentyl)amino]-5-[[3-[5-carboxy-5-[[8-[[5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]triazole-4-carbonyl]amino]-6-oxohexyl]carbamoyl]triazol-1-yl]-1-carboxypentyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 71586249
(3S)-4-[[(2S)-3-carboxy-1-[[(5S)-5-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]propanoyl]amino]propanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-6-oxohexyl]amino]-1-oxopropan-2-yl]amino]-3-[5-[4-(3-carboxypropyl)triazol-1-yl]pentanoylamino]-4-oxobutanoic acid
CID 118287365
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266

Frequently Asked Questions

What is the IUPAC name of CID 58038762?
The IUPAC name of CID 58038762 (CID 58038762) is not available.
What is the SMILES notation for CID 58038762?
The canonical SMILES for CID 58038762 is N[CH]Cc1cn(CCCCC(CC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)nn1.
What is the InChIKey of CID 58038762?
The InChIKey is BHGHGTZPIWFCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N7O11/c32-16-15-22-20-38(37-36-22)18-8-6-9-21(28(43)44)19-23(39)10-3-1-2-4-12-26(40)33-17-7-5-11-24(29(45)46)34-31(49)35-25(30(47)48)13-14-27(41)42/h16,20-21,24-25H,1-15,17-19,32H2,(H,33,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,49).
What are the key properties of CID 58038762?
CID 58038762 has a molecular weight of 696.78 g/mol, XLogP of 1.47, 29 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58038762 is sourced from PubChem (CID 58038762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).