CID 161288654

C38H53BN5O9S — CID 161288654

IUPAC—
SMILESCNCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC[C@H](N)C(=O)NC(CC(=O)O)C(=O)CC(CS)C(=O)O.[B]
InChIInChI=1S/C38H53N5O9S.B/c1-40-17-11-3-2-10-16-34(46)42-30(19-26-14-8-5-9-15-26)32(44)20-27(18-25-12-6-4-7-13-25)36(49)41-23-29(39)37(50)43-31(22-35(47)48)33(45)21-28(24-53)38(51)52;/h4-9,12-15,27-31,40,53H,2-3,10-11,16-24,39H2,1H3,(H,41,49)(H,42,46)(H,43,50)(H,47,48)(H,51,52);/t27?,28?,29-,30-,31?;/m0./s1
InChIKeyOGTFOHAPNLXKTM-GTPRLQDZSA-N
MW766.75 g/mol
LogP1.31
Rot. Bonds27

About CID 161288654

CID 161288654 (PubChem CID 161288654) has the molecular formula C38H53BN5O9S and a molecular weight of 766.75 g/mol.

Molecular Properties

Compound NameCID 161288654
PubChem CID161288654
Molecular FormulaC38H53BN5O9S
Molecular Weight766.75 g/mol
Exact Mass766.37
IUPAC Name—
SMILESCNCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC[C@H](N)C(=O)NC(CC(=O)O)C(=O)CC(CS)C(=O)O.[B]
InChIInChI=1S/C38H53N5O9S.B/c1-40-17-11-3-2-10-16-34(46)42-30(19-26-14-8-5-9-15-26)32(44)20-27(18-25-12-6-4-7-13-25)36(49)41-23-29(39)37(50)43-31(22-35(47)48)33(45)21-28(24-53)38(51)52;/h4-9,12-15,27-31,40,53H,2-3,10-11,16-24,39H2,1H3,(H,41,49)(H,42,46)(H,43,50)(H,47,48)(H,51,52);/t27?,28?,29-,30-,31?;/m0./s1
InChIKeyOGTFOHAPNLXKTM-GTPRLQDZSA-N
XLogP1.31
TPSA234.09 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.75
LogP ≤ 51.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1S)-13-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,13-dioxotridecyl]carbamoylamino]pentanedioic acid
CID 159096350
(2R,5S)-5-[[(2S)-3-[[(2R,5S)-5-acetamido-2-benzyl-4-oxo-6-phenylhexanoyl]amino]-2-aminopropanoyl]amino]-2-ethyl-4-oxoheptanedioic acid
CID 158547541
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[13-[[(4S)-4-carboxy-4-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]butanoyl]amino]tridecanoylamino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(ethyldisulfanyl)methyl]-4-oxoheptanedioic acid
CID 158180529
(2S)-14-[[(2S,5R)-8-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-carboxy-3,8-dioxo-1-phenyloctan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamothioylamino]-5,14-dioxotetradecanoic acid
CID 160637226
(2S)-2-[[(1S)-4-[[(2S)-1-[[(1R)-4-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-carboxy-4-oxobutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 88884063
(2S)-2-[[[(2R,5S)-2-benzyl-4-oxo-5-(3-oxobutanoylamino)-6-phenylhexanoyl]amino]methyl]butanoic acid
CID 157349668
(2R,5S)-5-[[(2S)-2-amino-3-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]propanoyl]amino]-2-[(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanylmethyl]-4-oxoheptanedioic acid
CID 158775307
3-[[2-amino-3-[[3-phenyl-2-[[3-phenyl-2-[[3,3,6-trimethyl-6-(methylamino)heptanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-[(1-carboxy-2-sulfanylethyl)amino]-4-oxobutanoic acid
CID 126690458
7-[(5-carboxy-3-oxo-1-phenyl-6-sulfanylhexan-2-yl)carbamoyl]-2-(methylamino)-5-oxononanedioic acid
CID 158099531
(2S)-14-[[(2S,5R)-6-[[(2S)-2-amino-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]amino]-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-5,14-dioxotetradecanoic acid;bis((2R)-2-[[2-[[(2S)-3-[[(2R,5S)-2-benzyl-5-[[(13S)-13-carboxy-13-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-10-oxotridecanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-(methylamino)propanoyl]-methylazaniumylidene]-3-carboxypropanoyl]-methylamino]-3-hydroxy-3-oxopropane-1-thiolate);methane;oxotechnetium
CID 162270572
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]butanedioic acid
CID 22657348

Frequently Asked Questions

What is the IUPAC name of CID 161288654?
The IUPAC name of CID 161288654 (CID 161288654) is not available.
What is the SMILES notation for CID 161288654?
The canonical SMILES for CID 161288654 is CNCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CC(Cc1ccccc1)C(=O)NC[C@H](N)C(=O)NC(CC(=O)O)C(=O)CC(CS)C(=O)O.[B].
What is the InChIKey of CID 161288654?
The InChIKey is OGTFOHAPNLXKTM-GTPRLQDZSA-N. The full InChI is InChI=1S/C38H53N5O9S.B/c1-40-17-11-3-2-10-16-34(46)42-30(19-26-14-8-5-9-15-26)32(44)20-27(18-25-12-6-4-7-13-25)36(49)41-23-29(39)37(50)43-31(22-35(47)48)33(45)21-28(24-53)38(51)52;/h4-9,12-15,27-31,40,53H,2-3,10-11,16-24,39H2,1H3,(H,41,49)(H,42,46)(H,43,50)(H,47,48)(H,51,52);/t27?,28?,29-,30-,31?;/m0./s1.
What are the key properties of CID 161288654?
CID 161288654 has a molecular weight of 766.75 g/mol, XLogP of 1.31, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161288654 is sourced from PubChem (CID 161288654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).