CID 174074733

C38H64B4N10O10 — CID 174074733

IUPAC—
SMILES[B]NC(=O)CCC[C@@H](NC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)CC)CC(=O)NCCCCCC(=O)N[C@H](CCCC(=O)N[B])C(=O)N[B])C(=O)N[B]
InChIInChI=1S/C38H64B4N10O10/c1-2-27(53)14-6-3-9-21-43-34(58)24-52(25-35(59)44-22-10-4-7-17-30(54)46-28(37(61)50-41)15-12-19-32(56)48-39)26-36(60)45-23-11-5-8-18-31(55)47-29(38(62)51-42)16-13-20-33(57)49-40/h28-29H,2-26H2,1H3,(H,43,58)(H,44,59)(H,45,60)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,61)(H,51,62)/t28-,29-/m1/s1
InChIKeyOEQGGXLHZKUWQB-FQLXRVMXSA-N
MW864.24 g/mol
LogP-2.59
Rot. Bonds37

About CID 174074733

CID 174074733 (PubChem CID 174074733) has the molecular formula C38H64B4N10O10 and a molecular weight of 864.24 g/mol.

Molecular Properties

Compound NameCID 174074733
PubChem CID174074733
Molecular FormulaC38H64B4N10O10
Molecular Weight864.24 g/mol
Exact Mass864.52
IUPAC Name—
SMILES[B]NC(=O)CCC[C@@H](NC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)CC)CC(=O)NCCCCCC(=O)N[C@H](CCCC(=O)N[B])C(=O)N[B])C(=O)N[B]
InChIInChI=1S/C38H64B4N10O10/c1-2-27(53)14-6-3-9-21-43-34(58)24-52(25-35(59)44-22-10-4-7-17-30(54)46-28(37(61)50-41)15-12-19-32(56)48-39)26-36(60)45-23-11-5-8-18-31(55)47-29(38(62)51-42)16-13-20-33(57)49-40/h28-29H,2-26H2,1H3,(H,43,58)(H,44,59)(H,45,60)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,61)(H,51,62)/t28-,29-/m1/s1
InChIKeyOEQGGXLHZKUWQB-FQLXRVMXSA-N
XLogP-2.59
TPSA282.21 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.24
LogP ≤ 5-2.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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 168891729
CID 168891729
CID 168891726
CID 168891726
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[6-[2-(butanoylamino)ethylamino]-5-(octanoylamino)-6-oxohexyl]octanamide
CID 129160890
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
CID 162681430
CID 162681430
N-methyl-2-[2-oxobutyl-[2-oxo-2-(6-oxoheptylamino)ethyl]amino]acetamide
CID 160754701
N-[5-amino-1-(dodecylamino)-1-oxopentan-2-yl]docosanamide;hydrochloride
CID 135364007
N-[6-amino-1-[6-[[6-amino-2-(dodecanoylamino)hexanoyl]amino]hexylamino]-1-oxohexan-2-yl]dodecanamide
CID 10010617
N-[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-[[8-[[6-amino-1-oxo-1-(pentylamino)hexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]dodecanamide
CID 122633004

Frequently Asked Questions

What is the IUPAC name of CID 174074733?
The IUPAC name of CID 174074733 (CID 174074733) is not available.
What is the SMILES notation for CID 174074733?
The canonical SMILES for CID 174074733 is [B]NC(=O)CCC[C@@H](NC(=O)CCCCCNC(=O)CN(CC(=O)NCCCCCC(=O)CC)CC(=O)NCCCCCC(=O)N[C@H](CCCC(=O)N[B])C(=O)N[B])C(=O)N[B].
What is the InChIKey of CID 174074733?
The InChIKey is OEQGGXLHZKUWQB-FQLXRVMXSA-N. The full InChI is InChI=1S/C38H64B4N10O10/c1-2-27(53)14-6-3-9-21-43-34(58)24-52(25-35(59)44-22-10-4-7-17-30(54)46-28(37(61)50-41)15-12-19-32(56)48-39)26-36(60)45-23-11-5-8-18-31(55)47-29(38(62)51-42)16-13-20-33(57)49-40/h28-29H,2-26H2,1H3,(H,43,58)(H,44,59)(H,45,60)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,61)(H,51,62)/t28-,29-/m1/s1.
What are the key properties of CID 174074733?
CID 174074733 has a molecular weight of 864.24 g/mol, XLogP of -2.59, 37 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174074733 is sourced from PubChem (CID 174074733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).