tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C33H42N4O4 — CID 10626649

About tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 10626649) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
• PubChem CID: 10626649
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NN1CCCC1
• InChI: InChI=1S/C33H42N4O4/c1-33(2,3)41-32(40)36(5)29(23-25-17-18-26-15-9-10-16-27(26)21-25)31(39)35(4)28(22-24-13-7-6-8-14-24)30(38)34-37-19-11-12-20-37/h6-10,13-18,21,28-29H,11-12,19-20,22-23H2,1-5H3,(H,34,38)/t28-,29-/m1/s1
• InChIKey: KHTFAARCIWKPBW-FQLXRVMXSA-N
• XLogP: 4.81
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 10626649) is tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is CN(C(=O)OC(C)(C)C)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NN1CCCC1.

What is the InChIKey of tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

The InChIKey is KHTFAARCIWKPBW-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H42N4O4/c1-33(2,3)41-32(40)36(5)29(23-25-17-18-26-15-9-10-16-27(26)21-25)31(39)35(4)28(22-24-13-7-6-8-14-24)30(38)34-37-19-11-12-20-37/h6-10,13-18,21,28-29H,11-12,19-20,22-23H2,1-5H3,(H,34,38)/t28-,29-/m1/s1.

What are the key properties of tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?

tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 558.72 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[(2R)-1-[methyl-[(2R)-1-oxo-3-phenyl-1-(pyrrolidin-1-ylamino)propan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10626649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).