CID 174027742

C21H39BN4O8 — CID 174027742

IUPAC—
SMILES[B]CCOCCNC(=O)CCC(C(=O)O)N(CCN(CC)CC(=O)O)CCN(CC)CC(=O)O
InChIInChI=1S/C21H39BN4O8/c1-3-24(15-19(28)29)9-11-26(12-10-25(4-2)16-20(30)31)17(21(32)33)5-6-18(27)23-8-14-34-13-7-22/h17H,3-16H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyQREJWUHFEZJQKM-UHFFFAOYSA-N
MW486.38 g/mol
LogP-0.95
Rot. Bonds22

About CID 174027742

CID 174027742 (PubChem CID 174027742) has the molecular formula C21H39BN4O8 and a molecular weight of 486.38 g/mol.

Molecular Properties

Compound NameCID 174027742
PubChem CID174027742
Molecular FormulaC21H39BN4O8
Molecular Weight486.38 g/mol
Exact Mass486.29
IUPAC Name—
SMILES[B]CCOCCNC(=O)CCC(C(=O)O)N(CCN(CC)CC(=O)O)CCN(CC)CC(=O)O
InChIInChI=1S/C21H39BN4O8/c1-3-24(15-19(28)29)9-11-26(12-10-25(4-2)16-20(30)31)17(21(32)33)5-6-18(27)23-8-14-34-13-7-22/h17H,3-16H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)(H,32,33)
InChIKeyQREJWUHFEZJQKM-UHFFFAOYSA-N
XLogP-0.95
TPSA159.95 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.38
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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CID 168960736
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-[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-[bis[2-[carboxymethyl-[2-[2-[2-[2-(octadecanoylamino)ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 71308393
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CID 59981270
2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 22943944
5-[[(5S)-5-amino-6-[[3-[[(2S)-1-(aminomethylamino)-6-[[4-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]-3-oxopropyl]amino]-6-oxohexyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-5-oxopentanoic acid
CID 159711018
2-bromo-N-carbamoyl-2-ethylbutanamide;2-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]ethyl-[2-[ethyl-[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethyl]amino]-4-hydroxybutyl]amino]acetic acid
CID 88510835
(2R)-6-(butanoylamino)-2-(dipropylamino)hexanoic acid
CID 58100811
CID 58262384
CID 58262384
5-[[4-[(E)-1-amino-2-methylbut-1-enyl]phenyl]methylamino]-2-[2-[carboxymethyl(propyl)amino]ethyl-propylamino]-5-oxopentanoic acid
CID 178158482

Frequently Asked Questions

What is the IUPAC name of CID 174027742?
The IUPAC name of CID 174027742 (CID 174027742) is not available.
What is the SMILES notation for CID 174027742?
The canonical SMILES for CID 174027742 is [B]CCOCCNC(=O)CCC(C(=O)O)N(CCN(CC)CC(=O)O)CCN(CC)CC(=O)O.
What is the InChIKey of CID 174027742?
The InChIKey is QREJWUHFEZJQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39BN4O8/c1-3-24(15-19(28)29)9-11-26(12-10-25(4-2)16-20(30)31)17(21(32)33)5-6-18(27)23-8-14-34-13-7-22/h17H,3-16H2,1-2H3,(H,23,27)(H,28,29)(H,30,31)(H,32,33).
What are the key properties of CID 174027742?
CID 174027742 has a molecular weight of 486.38 g/mol, XLogP of -0.95, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174027742 is sourced from PubChem (CID 174027742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).