CID 174036607

C33H33BF2N6O7S — CID 174036607

IUPAC—
SMILES[B]C(=O)[C@H](CCc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(C(=O)NC(C)(C)C)cc2)cc1F
InChIInChI=1S/C33H33BF2N6O7S/c1-18-17-41(5)32(47)42(31(18)46)27-13-7-19(16-37-27)6-12-25(28(34)43)38-30(45)22-14-24(36)26(15-23(22)35)40-50(48,49)21-10-8-20(9-11-21)29(44)39-33(2,3)4/h7-11,13-17,25,40H,6,12H2,1-5H3,(H,38,45)(H,39,44)/t25-/m0/s1
InChIKeyCYMQDHGIRFYPEC-VWLOTQADSA-N
MW706.54 g/mol
LogP2.27
Rot. Bonds11

About CID 174036607

CID 174036607 (PubChem CID 174036607) has the molecular formula C33H33BF2N6O7S and a molecular weight of 706.54 g/mol.

Molecular Properties

Compound NameCID 174036607
PubChem CID174036607
Molecular FormulaC33H33BF2N6O7S
Molecular Weight706.54 g/mol
Exact Mass706.22
IUPAC Name—
SMILES[B]C(=O)[C@H](CCc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(C(=O)NC(C)(C)C)cc2)cc1F
InChIInChI=1S/C33H33BF2N6O7S/c1-18-17-41(5)32(47)42(31(18)46)27-13-7-19(16-37-27)6-12-25(28(34)43)38-30(45)22-14-24(36)26(15-23(22)35)40-50(48,49)21-10-8-20(9-11-21)29(44)39-33(2,3)4/h7-11,13-17,25,40H,6,12H2,1-5H3,(H,38,45)(H,39,44)/t25-/m0/s1
InChIKeyCYMQDHGIRFYPEC-VWLOTQADSA-N
XLogP2.27
TPSA178.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.54
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl (2S)-4-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]butanoate
CID 137471960
CID 161079528
CID 161079528
ethyl (2S)-2-[[2,5-difluoro-4-[[4-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471963
(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(4,4-dimethylpent-2-ynoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 137471610
ethyl (2S)-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-4-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]butanoate
CID 137471814
propan-2-yl (2S)-2-[[4-[[4-[(1-cyanocyclopropanecarbonyl)amino]phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]propanoate
CID 137471870
(2S)-3-[6-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[5-(2,2-dimethylpropanoylamino)-1H-indol-2-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 137471840
oxan-4-yl (2S)-3-[6-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-3-pyridinyl]-2-[[4-[[4-(2,2-dimethylpropanoylamino)phenyl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoate
CID 137471852
2,5-difluoro-N-[1-(hydroxyamino)-3-[6-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)-3-pyridinyl]-1-oxopropan-2-yl]-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzamide
CID 146290634
(2S)-3-[5-(3,5-dimethyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]-2-[[4-[[3-(2,2-dimethylpropanoylamino)-1H-indol-6-yl]sulfonylamino]-2,5-difluorobenzoyl]amino]propanoic acid
CID 167336838
propan-2-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
CID 122498591
oxan-4-yl (2S)-2-[[2,5-difluoro-4-[[4-[2-(oxan-4-yl)pyrimidin-5-yl]phenyl]sulfonylamino]benzoyl]amino]-3-[6-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-pyridinyl]propanoate
CID 122498594

Frequently Asked Questions

What is the IUPAC name of CID 174036607?
The IUPAC name of CID 174036607 (CID 174036607) is not available.
What is the SMILES notation for CID 174036607?
The canonical SMILES for CID 174036607 is [B]C(=O)[C@H](CCc1ccc(-n2c(=O)c(C)cn(C)c2=O)nc1)NC(=O)c1cc(F)c(NS(=O)(=O)c2ccc(C(=O)NC(C)(C)C)cc2)cc1F.
What is the InChIKey of CID 174036607?
The InChIKey is CYMQDHGIRFYPEC-VWLOTQADSA-N. The full InChI is InChI=1S/C33H33BF2N6O7S/c1-18-17-41(5)32(47)42(31(18)46)27-13-7-19(16-37-27)6-12-25(28(34)43)38-30(45)22-14-24(36)26(15-23(22)35)40-50(48,49)21-10-8-20(9-11-21)29(44)39-33(2,3)4/h7-11,13-17,25,40H,6,12H2,1-5H3,(H,38,45)(H,39,44)/t25-/m0/s1.
What are the key properties of CID 174036607?
CID 174036607 has a molecular weight of 706.54 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036607 is sourced from PubChem (CID 174036607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).