CID 90277124

C23H32BN3O6S — CID 90277124

IUPAC—
SMILES[B]O/C=N/[C@H]1Cc2ccc(cc2)OCCCCSC[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H32BN3O6S/c1-15(2)20-22(29)26-19(23(30)31-3)13-34-11-5-4-10-32-17-8-6-16(7-9-17)12-18(21(28)27-20)25-14-33-24/h6-9,14-15,18-20H,4-5,10-13H2,1-3H3,(H,26,29)(H,27,28)/b25-14+/t18-,19-,20-/m0/s1
InChIKeyYRJKPUUWXKKRTA-PLVPYGLSSA-N
MW489.40 g/mol
LogP1.43
Rot. Bonds4

About CID 90277124

CID 90277124 (PubChem CID 90277124) has the molecular formula C23H32BN3O6S and a molecular weight of 489.40 g/mol.

Molecular Properties

Compound NameCID 90277124
PubChem CID90277124
Molecular FormulaC23H32BN3O6S
Molecular Weight489.40 g/mol
Exact Mass489.21
IUPAC Name—
SMILES[B]O/C=N/[C@H]1Cc2ccc(cc2)OCCCCSC[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C23H32BN3O6S/c1-15(2)20-22(29)26-19(23(30)31-3)13-34-11-5-4-10-32-17-8-6-16(7-9-17)12-18(21(28)27-20)25-14-33-24/h6-9,14-15,18-20H,4-5,10-13H2,1-3H3,(H,26,29)(H,27,28)/b25-14+/t18-,19-,20-/m0/s1
InChIKeyYRJKPUUWXKKRTA-PLVPYGLSSA-N
XLogP1.43
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.40
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate
CID 66846961
methyl (9R,12S,15S)-15-amino-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-triene-9-carboxylate;hydrochloride
CID 66846960
methyl (7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-triene-7-carboxylate
CID 66847442
methyl (5Z,9S,12S,15S)-15-[(2-methylpropan-2-yl)oxycarbonylamino]-11,14-dioxo-12-propan-2-yl-2-oxa-10,13-diazabicyclo[15.2.2]henicosa-1(19),5,17,20-tetraene-9-carboxylate
CID 177413014
methyl (4E,7S,10S,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),4,15,18-tetraene-7-carboxylate
CID 66847119
N-(8-butan-2-yl-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxamide
CID 54041887
[(7S,10S,13S)-7-formyl-9,12-dioxo-10-propan-2-yl-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-(1H-pyrrole-2-carbonyl)azanium
CID 143658896
dimethyl (4R,13R)-2,15-dioxo-6,11-dithia-3,14,20-triazabicyclo[14.3.1]icosa-1(20),16,18-triene-4,13-dicarboxylate
CID 10527750
tert-butyl (6S,7R,10S)-10-(methylcarbamoyl)-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6-carboxylate
CID 10599508
methyl 5-oxo-1,4-thiazepane-3-carboxylate
CID 86246843
benzyl N-[(9R,12S,15S)-9-formyl-15-methyl-12-(2-methylpropyl)-11,14-dioxo-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
CID 24965843
benzyl (2S,3S)-2-[[(2S)-2-[[(9S,12S)-7,10-dioxo-9-propan-2-yl-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carbonyl]amino]-2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 101251158

Frequently Asked Questions

What is the IUPAC name of CID 90277124?
The IUPAC name of CID 90277124 (CID 90277124) is not available.
What is the SMILES notation for CID 90277124?
The canonical SMILES for CID 90277124 is [B]O/C=N/[C@H]1Cc2ccc(cc2)OCCCCSC[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of CID 90277124?
The InChIKey is YRJKPUUWXKKRTA-PLVPYGLSSA-N. The full InChI is InChI=1S/C23H32BN3O6S/c1-15(2)20-22(29)26-19(23(30)31-3)13-34-11-5-4-10-32-17-8-6-16(7-9-17)12-18(21(28)27-20)25-14-33-24/h6-9,14-15,18-20H,4-5,10-13H2,1-3H3,(H,26,29)(H,27,28)/b25-14+/t18-,19-,20-/m0/s1.
What are the key properties of CID 90277124?
CID 90277124 has a molecular weight of 489.40 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90277124 is sourced from PubChem (CID 90277124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).