tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate

C43H57N3O7 — CID 158280844

About tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate

tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate (PubChem CID 158280844) has the molecular formula C43H57N3O7 and a molecular weight of 727.94 g/mol. Its IUPAC name is tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate
• PubChem CID: 158280844
• Molecular Formula: C43H57N3O7
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.42
• IUPAC Name: tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate
• SMILES: CC[C@H](C)C(=O)CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OC(C)(C)C
• InChI: InChI=1S/C43H57N3O7/c1-10-29(2)36(48)28-44-39(50)31(26-35(47)38(30(3)52-41(4,5)6)45-40(51)53-42(7,8)9)27-37(49)46-43(32-20-14-11-15-21-32,33-22-16-12-17-23-33)34-24-18-13-19-25-34/h11-25,29-31,38H,10,26-28H2,1-9H3,(H,44,50)(H,45,51)(H,46,49)/t29-,30?,31-,38-/m0/s1
• InChIKey: SQBSCZOGVADFBV-JZUIVSLTSA-N
• XLogP: 6.89
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate (CID 158280844) is tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate is CC[C@H](C)C(=O)CNC(=O)[C@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

The InChIKey is SQBSCZOGVADFBV-JZUIVSLTSA-N. The full InChI is InChI=1S/C43H57N3O7/c1-10-29(2)36(48)28-44-39(50)31(26-35(47)38(30(3)52-41(4,5)6)45-40(51)53-42(7,8)9)27-37(49)46-43(32-20-14-11-15-21-32,33-22-16-12-17-23-33)34-24-18-13-19-25-34/h11-25,29-31,38H,10,26-28H2,1-9H3,(H,44,50)(H,45,51)(H,46,49)/t29-,30?,31-,38-/m0/s1.

What are the key properties of tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate?

tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate has a molecular weight of 727.94 g/mol, XLogP of 6.89, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,6S)-6-[[(3S)-3-methyl-2-oxopentyl]carbamoyl]-2-[(2-methylpropan-2-yl)oxy]-4,8-dioxo-8-(tritylamino)octan-3-yl]carbamate is sourced from PubChem (CID 158280844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).