CID 174100537

C24H34BN5O8 — CID 174100537

IUPAC—
SMILES[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C24H34BN5O8/c1-14(2)20(30-18(31)6-3-7-19(32)33)22(35)29-17(5-4-12-27-24(26)37)21(34)28-16-10-8-15(9-11-16)13-38-23(25)36/h8-11,14,17,20H,3-7,12-13H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H3,26,27,37)/t17-,20?/m0/s1
InChIKeyNKILKZUFCYWDBH-DIMJTDRSSA-N
MW531.38 g/mol
LogP0.76
Rot. Bonds16

About CID 174100537

CID 174100537 (PubChem CID 174100537) has the molecular formula C24H34BN5O8 and a molecular weight of 531.38 g/mol.

Molecular Properties

Compound NameCID 174100537
PubChem CID174100537
Molecular FormulaC24H34BN5O8
Molecular Weight531.38 g/mol
Exact Mass531.25
IUPAC Name—
SMILES[B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)O)C(C)C)cc1
InChIInChI=1S/C24H34BN5O8/c1-14(2)20(30-18(31)6-3-7-19(32)33)22(35)29-17(5-4-12-27-24(26)37)21(34)28-16-10-8-15(9-11-16)13-38-23(25)36/h8-11,14,17,20H,3-7,12-13H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H3,26,27,37)/t17-,20?/m0/s1
InChIKeyNKILKZUFCYWDBH-DIMJTDRSSA-N
XLogP0.76
TPSA206.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.38
LogP ≤ 50.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 174022503
CID 174022503
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,3-dimethylbutanoate
CID 139538229
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
CID 174007750
CID 174007750
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[5-[(2-iodoacetyl)amino]pentanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177817
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 155054424
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174269891
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 142463880
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
5-[[6-[[(2S)-1-[[5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-3-methyl-5-oxo-3-phosphanylpentanoic acid
CID 146255549
[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205

Frequently Asked Questions

What is the IUPAC name of CID 174100537?
The IUPAC name of CID 174100537 (CID 174100537) is not available.
What is the SMILES notation for CID 174100537?
The canonical SMILES for CID 174100537 is [B]C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCC(=O)O)C(C)C)cc1.
What is the InChIKey of CID 174100537?
The InChIKey is NKILKZUFCYWDBH-DIMJTDRSSA-N. The full InChI is InChI=1S/C24H34BN5O8/c1-14(2)20(30-18(31)6-3-7-19(32)33)22(35)29-17(5-4-12-27-24(26)37)21(34)28-16-10-8-15(9-11-16)13-38-23(25)36/h8-11,14,17,20H,3-7,12-13H2,1-2H3,(H,28,34)(H,29,35)(H,30,31)(H,32,33)(H3,26,27,37)/t17-,20?/m0/s1.
What are the key properties of CID 174100537?
CID 174100537 has a molecular weight of 531.38 g/mol, XLogP of 0.76, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100537 is sourced from PubChem (CID 174100537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).