tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H42N4O8S — CID 67937465

About tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 67937465) has the molecular formula C27H42N4O8S and a molecular weight of 582.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 67937465
• Molecular Formula: C27H42N4O8S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.27
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(=O)CC(O)C(N)CC1OCCCO1
• InChI: InChI=1S/C27H42N4O8S/c1-27(2,3)39-26(36)30-19(13-17-9-6-5-7-10-17)24(34)29-20(16-40-4)25(35)31-22(33)15-21(32)18(28)14-23-37-11-8-12-38-23/h5-7,9-10,18-21,23,32H,8,11-16,28H2,1-4H3,(H,29,34)(H,30,36)(H,31,33,35)/t18?,19-,20-,21?/m0/s1
• InChIKey: RYFIJNAXQMUDRI-OMYXNUHHSA-N
• XLogP: 0.84
• TPSA: 178.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 67937465) is tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(=O)CC(O)C(N)CC1OCCCO1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is RYFIJNAXQMUDRI-OMYXNUHHSA-N. The full InChI is InChI=1S/C27H42N4O8S/c1-27(2,3)39-26(36)30-19(13-17-9-6-5-7-10-17)24(34)29-20(16-40-4)25(35)31-22(33)15-21(32)18(28)14-23-37-11-8-12-38-23/h5-7,9-10,18-21,23,32H,8,11-16,28H2,1-4H3,(H,29,34)(H,30,36)(H,31,33,35)/t18?,19-,20-,21?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 582.72 g/mol, XLogP of 0.84, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2R)-1-[[4-amino-5-(1,3-dioxan-2-yl)-3-hydroxypentanoyl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 67937465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).