tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

C31H45N3O7 — CID 170451168

About tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 170451168) has the molecular formula C31H45N3O7 and a molecular weight of 571.72 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 170451168
• Molecular Formula: C31H45N3O7
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.33
• IUPAC Name: tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
• SMILES: CC#Cc1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2(C)CCOCC2)C(C)(C)O)cc1
• InChI: InChI=1S/C31H45N3O7/c1-8-9-20-10-12-21(13-11-20)24(30(5,6)39)32-26(36)23-18-22(35)19-34(23)27(37)25(31(7)14-16-40-17-15-31)33-28(38)41-29(2,3)4/h10-13,22-25,35,39H,14-19H2,1-7H3,(H,32,36)(H,33,38)/t22-,23+,24-,25-/m1/s1
• InChIKey: JZIOLSMDBFCYEV-ZFFYZDHPSA-N
• XLogP: 2.66
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (CID 170451168) is tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is CC#Cc1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C2(C)CCOCC2)C(C)(C)O)cc1.

What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is JZIOLSMDBFCYEV-ZFFYZDHPSA-N. The full InChI is InChI=1S/C31H45N3O7/c1-8-9-20-10-12-21(13-11-20)24(30(5,6)39)32-26(36)23-18-22(35)19-34(23)27(37)25(31(7)14-16-40-17-15-31)33-28(38)41-29(2,3)4/h10-13,22-25,35,39H,14-19H2,1-7H3,(H,32,36)(H,33,38)/t22-,23+,24-,25-/m1/s1.

What are the key properties of tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 571.72 g/mol, XLogP of 2.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-2-[(2S,4R)-4-hydroxy-2-[[(1R)-2-hydroxy-2-methyl-1-(4-prop-1-ynylphenyl)propyl]carbamoyl]pyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 170451168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).