benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate

C33H31BrN4O7 — CID 101211432

About benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate

benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate (PubChem CID 101211432) has the molecular formula C33H31BrN4O7 and a molecular weight of 675.54 g/mol. Its IUPAC name is benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate
• PubChem CID: 101211432
• Molecular Formula: C33H31BrN4O7
• Molecular Weight: 675.54 g/mol
• Exact Mass: 674.14
• IUPAC Name: benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate
• SMILES: CC(C)[C@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(O)c(c2)[C@]2(C(=O)Nc3c(Br)cccc32)c2oc1nc2CO
• InChI: InChI=1S/C33H31BrN4O7/c1-17(2)26-30-35-24(15-39)28(45-30)33(20-9-6-10-22(34)27(20)38-31(33)42)21-13-19(11-12-25(21)40)14-23(29(41)37-26)36-32(43)44-16-18-7-4-3-5-8-18/h3-13,17,23,26,39-40H,14-16H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)/t23-,26+,33-/m0/s1
• InChIKey: UGAZOOSSCBNNKV-HZNDVDBESA-N
• XLogP: 4.59
• TPSA: 163.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.54
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate?

The IUPAC name of benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate (CID 101211432) is benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate is CC(C)[C@H]1NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2ccc(O)c(c2)[C@]2(C(=O)Nc3c(Br)cccc32)c2oc1nc2CO.

What is the InChIKey of benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate?

The InChIKey is UGAZOOSSCBNNKV-HZNDVDBESA-N. The full InChI is InChI=1S/C33H31BrN4O7/c1-17(2)26-30-35-24(15-39)28(45-30)33(20-9-6-10-22(34)27(20)38-31(33)42)21-13-19(11-12-25(21)40)14-23(29(41)37-26)36-32(43)44-16-18-7-4-3-5-8-18/h3-13,17,23,26,39-40H,14-16H2,1-2H3,(H,36,43)(H,37,41)(H,38,42)/t23-,26+,33-/m0/s1.

What are the key properties of benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate?

benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate has a molecular weight of 675.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,7R,10S)-7'-bromo-15-hydroxy-4-(hydroxymethyl)-2',9-dioxo-7-propan-2-ylspiro[17-oxa-5,8-diazatricyclo[10.3.1.13,6]heptadeca-1(15),3,5,12(16),13-pentaene-2,3'-1H-indole]-10-yl]carbamate is sourced from PubChem (CID 101211432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).