prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate

C29H29N5O6S — CID 6707088

About prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate

prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (PubChem CID 6707088) has the molecular formula C29H29N5O6S and a molecular weight of 575.65 g/mol. Its IUPAC name is prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
• PubChem CID: 6707088
• Molecular Formula: C29H29N5O6S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.18
• IUPAC Name: prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate
• SMILES: C=CCOC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C29H29N5O6S/c1-2-15-38-29(37)30-22-9-7-21(8-10-22)27-39-25(16-26(40-27)20-5-3-19(17-35)4-6-20)18-41-28-31-32-33-34(28)23-11-13-24(36)14-12-23/h2-14,25-27,35-36H,1,15-18H2,(H,30,37)/t25-,26+,27+/m0/s1
• InChIKey: YZCQLWQPNDPELY-OYUWMTPXSA-N
• XLogP: 4.93
• TPSA: 140.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The IUPAC name of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate (CID 6707088) is prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate.

What is the SMILES notation for prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The canonical SMILES for prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is C=CCOC(=O)Nc1ccc([C@@H]2O[C@H](CSc3nnnn3-c3ccc(O)cc3)C[C@H](c3ccc(CO)cc3)O2)cc1.

What is the InChIKey of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

The InChIKey is YZCQLWQPNDPELY-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H29N5O6S/c1-2-15-38-29(37)30-22-9-7-21(8-10-22)27-39-25(16-26(40-27)20-5-3-19(17-35)4-6-20)18-41-28-31-32-33-34(28)23-11-13-24(36)14-12-23/h2-14,25-27,35-36H,1,15-18H2,(H,30,37)/t25-,26+,27+/m0/s1.

What are the key properties of prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate?

prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate has a molecular weight of 575.65 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]carbamate is sourced from PubChem (CID 6707088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).