[(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

C25H33N4O5+ — CID 143658896

IUPAC[(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]([NH2+]C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C25H32N4O5/c1-16(2)22-25(33)27-18(15-30)6-3-4-13-34-19-10-8-17(9-11-19)14-21(24(32)29-22)28-23(31)20-7-5-12-26-20/h5,7-12,15-16,18,21-22,26H,3-4,6,13-14H2,1-2H3,(H,27,33)(H,28,31)(H,29,32)/p+1/t18-,21-,22-/m0/s1
InChIKeyUDTVEHWCORPGMG-NYVOZVTQSA-O
MW469.56 g/mol
LogP0.72
Rot. Bonds4

About [(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

[(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 (PubChem CID 143658896) has the molecular formula C25H33N4O5+ and a molecular weight of 469.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID143658896
Molecular FormulaC25H33N4O5+
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name[(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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]([NH2+]C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O
InChIInChI=1S/C25H32N4O5/c1-16(2)22-25(33)27-18(15-30)6-3-4-13-34-19-10-8-17(9-11-19)14-21(24(32)29-22)28-23(31)20-7-5-12-26-20/h5,7-12,15-16,18,21-22,26H,3-4,6,13-14H2,1-2H3,(H,27,33)(H,28,31)(H,29,32)/p+1/t18-,21-,22-/m0/s1
InChIKeyUDTVEHWCORPGMG-NYVOZVTQSA-O
XLogP0.72
TPSA133.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione
CID 58115062
N-[(7S,10S,13S)-10-butan-2-yl-7-formyl-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]-4-fluorobenzenesulfonamide
CID 102363131
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 (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
CID 90277124
CID 90277124
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
(7R,10S,13S)-7-acetyl-13-[(4-fluorophenyl)sulfonylmethyl]-10-(2-methylpropyl)-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;(7R,10S,13R)-7-acetyl-13-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-triene-9,12-dione;benzyl 2-[(7R,10S,13R)-7-acetyl-9,12-dioxo-10-propan-2-yl-2-oxa-11-azabicyclo[13.2.2]nonadeca-1(17),15,18-trien-13-yl]acetate;benzyl 2-[(9R,12S,15R)-9-acetyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-13-azabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]acetate;benzyl 2-[(8R,11S,14R)-8-acetyl-11-(2-methylpropyl)-10,13-dioxo-2-oxa-12-azabicyclo[14.2.2]icosa-1(18),16,19-trien-14-yl]acetate
CID 158789759
N-tert-butyl-1-[2-hydroxy-2-(4,4,6,9-tetraoxo-8-propan-2-yl-2-oxa-4λ6-thia-7,10-diazabicyclo[11.2.2]heptadeca-1(15),13,16-trien-11-yl)ethyl]piperidine-2-carboxamide
CID 54492368
benzyl N-[(13S,16S,19S)-16-[(2S)-butan-2-yl]-19-formyl-14,17-dioxo-2-oxa-6,7,8,15,18-pentazatricyclo[19.2.2.04,8]pentacosa-1(24),4,6,21(25),22-pentaen-13-yl]carbamate
CID 71722367
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
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)[C@@H]1NC(=O)[C@@H]([NH2+]C(=O)c2ccc[nH]2)Cc2ccc(cc2)OCCCC[C@@H](C=O)NC1=O.
What is the InChIKey of [(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?
The InChIKey is UDTVEHWCORPGMG-NYVOZVTQSA-O. The full InChI is InChI=1S/C25H32N4O5/c1-16(2)22-25(33)27-18(15-30)6-3-4-13-34-19-10-8-17(9-11-19)14-21(24(32)29-22)28-23(31)20-7-5-12-26-20/h5,7-12,15-16,18,21-22,26H,3-4,6,13-14H2,1-2H3,(H,27,33)(H,28,31)(H,29,32)/p+1/t18-,21-,22-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 469.56 g/mol, XLogP of 0.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 143658896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).