CID 174022217

C35H36BN3O6 — CID 174022217

IUPAC—
SMILES[B]c1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C\C[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1
InChIInChI=1S/C35H36BN3O6/c1-37(21-32(40)41)33(42)31(20-23-15-17-24(36)18-16-23)39-19-9-3-4-14-30(34(39)43)38(2)35(44)45-22-29-27-12-7-5-10-25(27)26-11-6-8-13-28(26)29/h3-8,10-13,15-18,29-31H,9,14,19-22H2,1-2H3,(H,40,41)/b4-3-/t30-,31-/m0/s1
InChIKeyPRDBQFUBQRMYDJ-QMLGYSKRSA-N
MW605.50 g/mol
LogP3.36
Rot. Bonds9

About CID 174022217

CID 174022217 (PubChem CID 174022217) has the molecular formula C35H36BN3O6 and a molecular weight of 605.50 g/mol.

Molecular Properties

Compound NameCID 174022217
PubChem CID174022217
Molecular FormulaC35H36BN3O6
Molecular Weight605.50 g/mol
Exact Mass605.27
IUPAC Name—
SMILES[B]c1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C\C[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1
InChIInChI=1S/C35H36BN3O6/c1-37(21-32(40)41)33(42)31(20-23-15-17-24(36)18-16-23)39-19-9-3-4-14-30(34(39)43)38(2)35(44)45-22-29-27-12-7-5-10-25(27)26-11-6-8-13-28(26)29/h3-8,10-13,15-18,29-31H,9,14,19-22H2,1-2H3,(H,40,41)/b4-3-/t30-,31-/m0/s1
InChIKeyPRDBQFUBQRMYDJ-QMLGYSKRSA-N
XLogP3.36
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-[(7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
CID 174233519
2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
CID 174204501
2-[[(2S)-2-[(4E,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-fluoro-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-methylphenyl)propanoyl]-methylamino]acetic acid
CID 171562132
2-[[(2S)-2-[(4Z,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-(4-iodophenyl)propanoyl]-methylamino]acetic acid
CID 176909000
2-[[2-[(3S,6R)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-methyl-2-oxoazepan-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
CID 174208774
(1,3-dioxoisoindol-2-yl) (3S)-3-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 167170281
2-[[(2S)-2-[(4E,7S)-7-[[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]amino]-5-fluoro-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoyl]-methylamino]acetic acid
CID 176908999
benzyl (3S)-3-[(3Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,5,6,7-tetrahydroazocin-1-yl]-4-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutanoate
CID 176636935
2-[[(2S)-3-(4-ethenylphenyl)-2-[(4Z,7S)-7-(methylamino)-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
CID 176636980
2-[9H-fluoren-9-ylmethoxycarbonyl(1-hydroxyethyl)amino]acetic acid
CID 22364292
(4R)-4-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-5-phenylpentanoic acid
CID 177277596
2-[[(2R,5S)-2-benzyl-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-phenylhexanoyl]-methylamino]acetic acid
CID 164985224

Frequently Asked Questions

What is the IUPAC name of CID 174022217?
The IUPAC name of CID 174022217 (CID 174022217) is not available.
What is the SMILES notation for CID 174022217?
The canonical SMILES for CID 174022217 is [B]c1ccc(C[C@@H](C(=O)N(C)CC(=O)O)N2CC/C=C\C[C@H](N(C)C(=O)OCC3c4ccccc4-c4ccccc43)C2=O)cc1.
What is the InChIKey of CID 174022217?
The InChIKey is PRDBQFUBQRMYDJ-QMLGYSKRSA-N. The full InChI is InChI=1S/C35H36BN3O6/c1-37(21-32(40)41)33(42)31(20-23-15-17-24(36)18-16-23)39-19-9-3-4-14-30(34(39)43)38(2)35(44)45-22-29-27-12-7-5-10-25(27)26-11-6-8-13-28(26)29/h3-8,10-13,15-18,29-31H,9,14,19-22H2,1-2H3,(H,40,41)/b4-3-/t30-,31-/m0/s1.
What are the key properties of CID 174022217?
CID 174022217 has a molecular weight of 605.50 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174022217 is sourced from PubChem (CID 174022217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).