CID 140848049

C35H53BN6O6 — CID 140848049

IUPAC—
SMILES[B][C@@H]1[C@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C35H53BN6O6/c1-9-28-35(7)31(24(5)38-19-21(2)18-34(6,46-8)30(36)22(3)29(43)23(4)32(44)47-28)42(33(45)48-35)16-11-10-15-41-20-27(39-40-41)25-13-12-14-26(37)17-25/h12-14,17,20-24,28,30-31,38H,9-11,15-16,18-19,37H2,1-8H3/t21-,22-,23-,24-,28-,30-,31-,34-,35-/m1/s1
InChIKeyJMUPDVVNMBRUEM-WLVJRXJNSA-N
MW664.66 g/mol
LogP4.43
Rot. Bonds8

About CID 140848049

CID 140848049 (PubChem CID 140848049) has the molecular formula C35H53BN6O6 and a molecular weight of 664.66 g/mol.

Molecular Properties

Compound NameCID 140848049
PubChem CID140848049
Molecular FormulaC35H53BN6O6
Molecular Weight664.66 g/mol
Exact Mass664.41
IUPAC Name—
SMILES[B][C@@H]1[C@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC
InChIInChI=1S/C35H53BN6O6/c1-9-28-35(7)31(24(5)38-19-21(2)18-34(6,46-8)30(36)22(3)29(43)23(4)32(44)47-28)42(33(45)48-35)16-11-10-15-41-20-27(39-40-41)25-13-12-14-26(37)17-25/h12-14,17,20-24,28,30-31,38H,9-11,15-16,18-19,37H2,1-8H3/t21-,22-,23-,24-,28-,30-,31-,34-,35-/m1/s1
InChIKeyJMUPDVVNMBRUEM-WLVJRXJNSA-N
XLogP4.43
TPSA150.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.66
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 140848049 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 140848087
CID 140848087
CID 147728077
CID 147728077
CID 140847921
CID 140847921
(1S,2R,5R,7S,8R,9R,11R,14R,15R)-8-[(3R,4S,6S)-4-amino-6-(aminomethyl)-3-hydroxyoxan-2-yl]oxy-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 122579689
CID 140847982
CID 140847982
(1S,2R,7S,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione;molecular hydrogen
CID 167536093
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S,6R)-3-hydroxy-4-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 122579673
(1S,2R,5R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-8-[(2S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,9,11,14-pentamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 166003985
(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-8-[(2S)-3-hydroxy-6-methyl-4-[methyl(3-methylsulfonylpropyl)amino]oxan-2-yl]oxy-9-methoxy-1,5,7,9,11,14-hexamethyl-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecane-4,6,17-trione
CID 140848047
2-amino-N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]acetamide
CID 140847999
N-[[(6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-5-hydroxyoxan-2-yl]methyl]-2,2-dichloroacetamide
CID 140848015
[(3S,6S)-6-[[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-16-[4-[4-(3-aminophenyl)triazol-1-yl]butyl]-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-8-yl]oxy]-4-(dimethylamino)-3,5-dihydroxyoxan-2-yl]methyl benzoate
CID 140703088

Frequently Asked Questions

What is the IUPAC name of CID 140848049?
The IUPAC name of CID 140848049 (CID 140848049) is not available.
What is the SMILES notation for CID 140848049?
The canonical SMILES for CID 140848049 is [B][C@@H]1[C@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)OC(=O)N(CCCCn3cc(-c4cccc(N)c4)nn3)[C@@H]2[C@@H](C)NC[C@H](C)C[C@@]1(C)OC.
What is the InChIKey of CID 140848049?
The InChIKey is JMUPDVVNMBRUEM-WLVJRXJNSA-N. The full InChI is InChI=1S/C35H53BN6O6/c1-9-28-35(7)31(24(5)38-19-21(2)18-34(6,46-8)30(36)22(3)29(43)23(4)32(44)47-28)42(33(45)48-35)16-11-10-15-41-20-27(39-40-41)25-13-12-14-26(37)17-25/h12-14,17,20-24,28,30-31,38H,9-11,15-16,18-19,37H2,1-8H3/t21-,22-,23-,24-,28-,30-,31-,34-,35-/m1/s1.
What are the key properties of CID 140848049?
CID 140848049 has a molecular weight of 664.66 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140848049 is sourced from PubChem (CID 140848049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).