benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate

C29H37N3O6S — CID 57394298

IUPACbenzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIInChI=1S/C29H37N3O6S/c1-20(2)26-28(35)30-23(17-33)19-39-15-7-6-14-37-24-12-10-21(11-13-24)16-25(27(34)32-26)31-29(36)38-18-22-8-4-3-5-9-22/h3-5,8-13,17,20,23,25-26H,6-7,14-16,18-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t23-,25+,26+/m1/s1
InChIKeyZRUXRWSDTRMKSB-AFESJLNVSA-N
MW555.70 g/mol
LogP3.25
Rot. Bonds5

About benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate

benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate (PubChem CID 57394298) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
PubChem CID57394298
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC Namebenzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate
SMILESCC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O
InChIInChI=1S/C29H37N3O6S/c1-20(2)26-28(35)30-23(17-33)19-39-15-7-6-14-37-24-12-10-21(11-13-24)16-25(27(34)32-26)31-29(36)38-18-22-8-4-3-5-9-22/h3-5,8-13,17,20,23,25-26H,6-7,14-16,18-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t23-,25+,26+/m1/s1
InChIKeyZRUXRWSDTRMKSB-AFESJLNVSA-N
XLogP3.25
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
The IUPAC name of benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate (CID 57394298) is benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate.
What is the SMILES notation for benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
The canonical SMILES for benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(cc2)OCCCCSC[C@@H](C=O)NC1=O.
What is the InChIKey of benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
The InChIKey is ZRUXRWSDTRMKSB-AFESJLNVSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-20(2)26-28(35)30-23(17-33)19-39-15-7-6-14-37-24-12-10-21(11-13-24)16-25(27(34)32-26)31-29(36)38-18-22-8-4-3-5-9-22/h3-5,8-13,17,20,23,25-26H,6-7,14-16,18-19H2,1-2H3,(H,30,35)(H,31,36)(H,32,34)/t23-,25+,26+/m1/s1.
What are the key properties of benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate?
benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate has a molecular weight of 555.70 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(9R,12S,15S)-9-formyl-11,14-dioxo-12-propan-2-yl-2-oxa-7-thia-10,13-diazabicyclo[15.2.2]henicosa-1(19),17,20-trien-15-yl]carbamate is sourced from PubChem (CID 57394298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).