tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate

C35H59N5O6 — CID 59630986

About tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 59630986) has the molecular formula C35H59N5O6 and a molecular weight of 645.89 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 59630986
• Molecular Formula: C35H59N5O6
• Molecular Weight: 645.89 g/mol
• Exact Mass: 645.45
• IUPAC Name: tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate
• SMILES: COCCCn1ncc2ccc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc21
• InChI: InChI=1S/C35H59N5O6/c1-22(2)26(16-24-12-13-25-20-38-40(29(25)17-24)14-11-15-45-10)18-28(39-33(44)46-34(5,6)7)30(41)19-27(23(3)4)31(42)37-21-35(8,9)32(36)43/h12-13,17,20,22-23,26-28,30,41H,11,14-16,18-19,21H2,1-10H3,(H2,36,43)(H,37,42)(H,39,44)/t26-,27-,28-,30-/m0/s1
• InChIKey: JXZCKCFPTASUQC-NUISNXNRSA-N
• XLogP: 4.82
• TPSA: 157.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.89
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate (CID 59630986) is tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate is COCCCn1ncc2ccc(C[C@@H](C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)cc21.

What is the InChIKey of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The InChIKey is JXZCKCFPTASUQC-NUISNXNRSA-N. The full InChI is InChI=1S/C35H59N5O6/c1-22(2)26(16-24-12-13-25-20-38-40(29(25)17-24)14-11-15-45-10)18-28(39-33(44)46-34(5,6)7)30(41)19-27(23(3)4)31(42)37-21-35(8,9)32(36)43/h12-13,17,20,22-23,26-28,30,41H,11,14-16,18-19,21H2,1-10H3,(H2,36,43)(H,37,42)(H,39,44)/t26-,27-,28-,30-/m0/s1.

What are the key properties of tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 645.89 g/mol, XLogP of 4.82, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[1-(3-methoxypropyl)indazol-6-yl]methyl]-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 59630986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).