CID 140770784

C21H30BCl2N2O5 — CID 140770784

IUPAC—
SMILESCc1ccc(OC(=O)N(CCCl)CCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O
InChIInChI=1S/C21H30BCl2N2O5/c1-15-5-6-18(30-20(29)26(9-7-23)10-8-24)12-16(15)11-17(25-22-14-27)13-19(28)31-21(2,3)4/h5-6,12,14,17,25H,7-11,13H2,1-4H3/t17-/m0/s1
InChIKeyXVQVJNHCNKQBPN-KRWDZBQOSA-N
MW472.20 g/mol
LogP3.32
Rot. Bonds12

About CID 140770784

CID 140770784 (PubChem CID 140770784) has the molecular formula C21H30BCl2N2O5 and a molecular weight of 472.20 g/mol.

Molecular Properties

Compound NameCID 140770784
PubChem CID140770784
Molecular FormulaC21H30BCl2N2O5
Molecular Weight472.20 g/mol
Exact Mass471.16
IUPAC Name—
SMILESCc1ccc(OC(=O)N(CCCl)CCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O
InChIInChI=1S/C21H30BCl2N2O5/c1-15-5-6-18(30-20(29)26(9-7-23)10-8-24)12-16(15)11-17(25-22-14-27)13-19(28)31-21(2,3)4/h5-6,12,14,17,25H,7-11,13H2,1-4H3/t17-/m0/s1
InChIKeyXVQVJNHCNKQBPN-KRWDZBQOSA-N
XLogP3.32
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.20
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 140770784 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 140770860
CID 140770860
tert-butyl 4-[5-[bis(2-chloroethyl)amino]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175096191
CID 140770939
CID 140770939
(3S)-4-[5-[bis(2-chloroethyl)carbamoyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 126511068
tert-butyl (3S)-4-[5-[[bis(2-hydroxyethyl)amino]methyl]-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770792
4-methyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]benzoic acid
CID 126510966
CID 140770783
CID 140770783
N-[(2S)-1-[5-[bis(2-hydroxyethyl)amino]-2-methylphenyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]-methylboronamidic acid
CID 140770917
(4-methylphenyl) N,N-bis(2-chloroethyl)carbamate
CID 67349744
tert-butyl (3S)-4-[5-(3-carbamoyloxy-1,5-dichloropentan-3-yl)-2-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175092877
methyl (3S)-4-(5-amino-2-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118276553
tert-butyl (3R)-4-[5-[bis(2-chloroethyl)amino]-2-methoxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770866

Frequently Asked Questions

What is the IUPAC name of CID 140770784?
The IUPAC name of CID 140770784 (CID 140770784) is not available.
What is the SMILES notation for CID 140770784?
The canonical SMILES for CID 140770784 is Cc1ccc(OC(=O)N(CCCl)CCCl)cc1C[C@@H](CC(=O)OC(C)(C)C)N[B]C=O.
What is the InChIKey of CID 140770784?
The InChIKey is XVQVJNHCNKQBPN-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30BCl2N2O5/c1-15-5-6-18(30-20(29)26(9-7-23)10-8-24)12-16(15)11-17(25-22-14-27)13-19(28)31-21(2,3)4/h5-6,12,14,17,25H,7-11,13H2,1-4H3/t17-/m0/s1.
What are the key properties of CID 140770784?
CID 140770784 has a molecular weight of 472.20 g/mol, XLogP of 3.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140770784 is sourced from PubChem (CID 140770784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).