tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate

C31H48N2O5 — CID 69176475

About tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate

tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate (PubChem CID 69176475) has the molecular formula C31H48N2O5 and a molecular weight of 528.73 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate
• PubChem CID: 69176475
• Molecular Formula: C31H48N2O5
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.36
• IUPAC Name: tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate
• SMILES: COCCCC(c1ccc2cc[nH]c2c1)[C@@H](C[C@H](NC(=O)OC(C)(C)C)C1C[C@@H](C(C)C)C(=O)O1)C(C)C
• InChI: InChI=1S/C31H48N2O5/c1-19(2)24(23(10-9-15-36-8)22-12-11-21-13-14-32-26(21)16-22)17-27(33-30(35)38-31(5,6)7)28-18-25(20(3)4)29(34)37-28/h11-14,16,19-20,23-25,27-28,32H,9-10,15,17-18H2,1-8H3,(H,33,35)/t23?,24-,25-,27-,28?/m0/s1
• InChIKey: VQKDDQXLCVBYNN-MAOTVWPSSA-N
• XLogP: 6.82
• TPSA: 89.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate (CID 69176475) is tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate is COCCCC(c1ccc2cc[nH]c2c1)[C@@H](C[C@H](NC(=O)OC(C)(C)C)C1C[C@@H](C(C)C)C(=O)O1)C(C)C.

What is the InChIKey of tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate?

The InChIKey is VQKDDQXLCVBYNN-MAOTVWPSSA-N. The full InChI is InChI=1S/C31H48N2O5/c1-19(2)24(23(10-9-15-36-8)22-12-11-21-13-14-32-26(21)16-22)17-27(33-30(35)38-31(5,6)7)28-18-25(20(3)4)29(34)37-28/h11-14,16,19-20,23-25,27-28,32H,9-10,15,17-18H2,1-8H3,(H,33,35)/t23?,24-,25-,27-,28?/m0/s1.

What are the key properties of tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate?

tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate has a molecular weight of 528.73 g/mol, XLogP of 6.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3S)-4-(1H-indol-6-yl)-7-methoxy-1-[(4S)-5-oxo-4-propan-2-yloxolan-2-yl]-3-propan-2-ylheptyl]carbamate is sourced from PubChem (CID 69176475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).