tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C30H46N4O5 — CID 89366821

About tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 89366821) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 89366821
• Molecular Formula: C30H46N4O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.35
• IUPAC Name: tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(C)CCc1ccccc1
• InChI: InChI=1S/C30H46N4O5/c1-9-20-38-23(3)26(31-27(35)22(2)33(8)29(37)39-30(4,5)6)28(36)34-18-13-16-25(34)21-32(7)19-17-24-14-11-10-12-15-24/h1,10-12,14-15,22-23,25-26H,13,16-21H2,2-8H3,(H,31,35)/t22-,23+,25-,26-/m0/s1
• InChIKey: YOSYRTJKDJKQSU-AYEHBTSNSA-N
• XLogP: 2.93
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 89366821) is tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is C#CCO[C@H](C)[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1CN(C)CCc1ccccc1.

What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is YOSYRTJKDJKQSU-AYEHBTSNSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-9-20-38-23(3)26(31-27(35)22(2)33(8)29(37)39-30(4,5)6)28(36)34-18-13-16-25(34)21-32(7)19-17-24-14-11-10-12-15-24/h1,10-12,14-15,22-23,25-26H,13,16-21H2,2-8H3,(H,31,35)/t22-,23+,25-,26-/m0/s1.

What are the key properties of tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 542.72 g/mol, XLogP of 2.93, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[methyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxo-3-prop-2-ynoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 89366821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).