benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate

About benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate

benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate (PubChem CID 6608209) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate.

Molecular Properties

Compound Name	benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate
PubChem CID	6608209
Molecular Formula	C29H39N3O7
Molecular Weight	541.65 g/mol
Exact Mass	541.28
IUPAC Name	benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate
SMILES	O=C(N[C@@H]1CC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)NC2(CCCC2)COC1=O)OCc1ccccc1
InChI	InChI=1S/C29H39N3O7/c33-18-23-12-8-16-32(23)25(34)17-22-11-4-5-13-24(30-28(37)38-19-21-9-2-1-3-10-21)27(36)39-20-29(31-26(22)35)14-6-7-15-29/h1-5,9-10,22-24,33H,6-8,11-20H2,(H,30,37)(H,31,35)/t22-,23+,24-/m1/s1
InChIKey	VMTHVRQEDRRFGB-TZRRMPRUSA-N
XLogP	2.59
TPSA	134.27 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate?

The IUPAC name of benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate (CID 6608209) is benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate.

What is the SMILES notation for benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate?

The canonical SMILES for benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate is O=C(N[C@@H]1CC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)NC2(CCCC2)COC1=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate?

The InChIKey is VMTHVRQEDRRFGB-TZRRMPRUSA-N. The full InChI is InChI=1S/C29H39N3O7/c33-18-23-12-8-16-32(23)25(34)17-22-11-4-5-13-24(30-28(37)38-19-21-9-2-1-3-10-21)27(36)39-20-29(31-26(22)35)14-6-7-15-29/h1-5,9-10,22-24,33H,6-8,11-20H2,(H,30,37)(H,31,35)/t22-,23+,24-/m1/s1.

What are the key properties of benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate?

benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate has a molecular weight of 541.65 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate is sourced from PubChem (CID 6608209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).