CID 168960736

C34H65BN4O13 — CID 168960736

IUPAC—
SMILESCCC(O)O.[B]C(=O)CCOCCOCCOCCNC(=O)CCC(C(=O)O)N(CCC)CCN(CCN(CCC(C)CC)CC(=O)O)CC(=O)O
InChIInChI=1S/C31H57BN4O11.C3H8O2/c1-4-11-36(16-15-35(24-30(41)42)14-13-34(23-29(39)40)12-8-25(3)5-2)26(31(43)44)6-7-28(38)33-10-18-46-20-22-47-21-19-45-17-9-27(32)37;1-2-3(4)5/h25-26H,4-24H2,1-3H3,(H,33,38)(H,39,40)(H,41,42)(H,43,44);3-5H,2H2,1H3
InChIKeyHPCLNBULPVADLY-UHFFFAOYSA-N
MW748.72 g/mol
LogP0.10
Rot. Bonds34

About CID 168960736

CID 168960736 (PubChem CID 168960736) has the molecular formula C34H65BN4O13 and a molecular weight of 748.72 g/mol.

Molecular Properties

Compound NameCID 168960736
PubChem CID168960736
Molecular FormulaC34H65BN4O13
Molecular Weight748.72 g/mol
Exact Mass748.46
IUPAC Name—
SMILESCCC(O)O.[B]C(=O)CCOCCOCCOCCNC(=O)CCC(C(=O)O)N(CCC)CCN(CCN(CCC(C)CC)CC(=O)O)CC(=O)O
InChIInChI=1S/C31H57BN4O11.C3H8O2/c1-4-11-36(16-15-35(24-30(41)42)14-13-34(23-29(39)40)12-8-25(3)5-2)26(31(43)44)6-7-28(38)33-10-18-46-20-22-47-21-19-45-17-9-27(32)37;1-2-3(4)5/h25-26H,4-24H2,1-3H3,(H,33,38)(H,39,40)(H,41,42)(H,43,44);3-5H,2H2,1H3
InChIKeyHPCLNBULPVADLY-UHFFFAOYSA-N
XLogP0.10
TPSA235.94 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.72
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 174027742
CID 174027742
2-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 71308393
5-(2-aminoethylamino)-2-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl-ethylamino]-5-oxopentanoic acid
CID 171783077
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-butoxyethylamino)-2-oxoethyl]amino]acetic acid
CID 23524479
2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 22943944
3-methyl-N-[2-[2-[2-[3-(4-methylpentylamino)-3-oxopropoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 168959082
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195
4-hydroxy-N-[2-[2-(4-methylhexoxy)ethoxy]ethyl]butanamide
CID 163400778
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-[[(5S)-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[(5R)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]hexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 59981282
2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-[[3-methyl-5-[(Z)-N'-(methylamino)-N-(methylideneamino)carbamimidoyl]phenyl]methylamino]-5-oxopentanoic acid;N-methylethanamine;3-methyloctane
CID 178158452
5-[[(5S)-6-[[(5R)-6-(aminomethylamino)-5-[[(2S)-2-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-[[4-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(hydroxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
CID 59981270
ethane;N-[2-[2-[3-oxo-3-(propan-2-ylamino)propoxy]ethoxy]ethyl]butanamide
CID 166081207

Frequently Asked Questions

What is the IUPAC name of CID 168960736?
The IUPAC name of CID 168960736 (CID 168960736) is not available.
What is the SMILES notation for CID 168960736?
The canonical SMILES for CID 168960736 is CCC(O)O.[B]C(=O)CCOCCOCCOCCNC(=O)CCC(C(=O)O)N(CCC)CCN(CCN(CCC(C)CC)CC(=O)O)CC(=O)O.
What is the InChIKey of CID 168960736?
The InChIKey is HPCLNBULPVADLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57BN4O11.C3H8O2/c1-4-11-36(16-15-35(24-30(41)42)14-13-34(23-29(39)40)12-8-25(3)5-2)26(31(43)44)6-7-28(38)33-10-18-46-20-22-47-21-19-45-17-9-27(32)37;1-2-3(4)5/h25-26H,4-24H2,1-3H3,(H,33,38)(H,39,40)(H,41,42)(H,43,44);3-5H,2H2,1H3.
What are the key properties of CID 168960736?
CID 168960736 has a molecular weight of 748.72 g/mol, XLogP of 0.10, 34 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168960736 is sourced from PubChem (CID 168960736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).