CID 172921115

C25H34BN7O7S2 — CID 172921115

IUPAC—
SMILES[B]OC(=O)[C@@]1(N2C[C@@H](C)N(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3csc(N)n3)[C@H]2S1
InChIInChI=1S/C25H34BN7O7S2/c1-5-6-7-8-17(35)24(3,4)40-30-18(15-11-41-22(27)29-15)16(34)9-14-19(36)31-12-25(21(37)39-26,42-20(14)31)32-10-13(2)33(28)23(32)38/h11,13-14,20H,5-10,12,28H2,1-4H3,(H2,27,29)/b30-18-/t13-,14-,20-,25-/m1/s1
InChIKeyVIYYMKFOCJEQQN-VYGBVHBMSA-N
MW619.54 g/mol
LogP1.19
Rot. Bonds13

About CID 172921115

CID 172921115 (PubChem CID 172921115) has the molecular formula C25H34BN7O7S2 and a molecular weight of 619.54 g/mol.

Molecular Properties

Compound NameCID 172921115
PubChem CID172921115
Molecular FormulaC25H34BN7O7S2
Molecular Weight619.54 g/mol
Exact Mass619.21
IUPAC Name—
SMILES[B]OC(=O)[C@@]1(N2C[C@@H](C)N(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3csc(N)n3)[C@H]2S1
InChIInChI=1S/C25H34BN7O7S2/c1-5-6-7-8-17(35)24(3,4)40-30-18(15-11-41-22(27)29-15)16(34)9-14-19(36)31-12-25(21(37)39-26,42-20(14)31)32-10-13(2)33(28)23(32)38/h11,13-14,20H,5-10,12,28H2,1-4H3,(H2,27,29)/b30-18-/t13-,14-,20-,25-/m1/s1
InChIKeyVIYYMKFOCJEQQN-VYGBVHBMSA-N
XLogP1.19
TPSA190.82 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.54
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze CID 172921115 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 172932791
CID 172932791
CID 172932783
CID 172932783
CID 172974876
CID 172974876
methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 172941368
(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[(4-chloro-6,7-dihydroxyquinoline-3-carbonyl)amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172964898
(3R,5R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[3-[[7-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoheptanoyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172974523
CID 172949563
CID 172949563
(4-nitrooxyphenyl)methyl (3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 172922053
CID 172928104
CID 172928104
(3R,5R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[4-[3-[[(2Z)-2-(2-chloro-3,4-dihydroxyphenyl)-2-hydrazinylideneacetyl]amino]propanoylamino]-2,3-dioxopiperazin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172963429
CID 172944247
CID 172944247
CID 172955260
CID 172955260

Frequently Asked Questions

What is the IUPAC name of CID 172921115?
The IUPAC name of CID 172921115 (CID 172921115) is not available.
What is the SMILES notation for CID 172921115?
The canonical SMILES for CID 172921115 is [B]OC(=O)[C@@]1(N2C[C@@H](C)N(N)C2=O)CN2C(=O)[C@@H](CC(=O)/C(=N\OC(C)(C)C(=O)CCCCC)c3csc(N)n3)[C@H]2S1.
What is the InChIKey of CID 172921115?
The InChIKey is VIYYMKFOCJEQQN-VYGBVHBMSA-N. The full InChI is InChI=1S/C25H34BN7O7S2/c1-5-6-7-8-17(35)24(3,4)40-30-18(15-11-41-22(27)29-15)16(34)9-14-19(36)31-12-25(21(37)39-26,42-20(14)31)32-10-13(2)33(28)23(32)38/h11,13-14,20H,5-10,12,28H2,1-4H3,(H2,27,29)/b30-18-/t13-,14-,20-,25-/m1/s1.
What are the key properties of CID 172921115?
CID 172921115 has a molecular weight of 619.54 g/mol, XLogP of 1.19, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172921115 is sourced from PubChem (CID 172921115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).