tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

C30H39N5O5S — CID 58208056

About tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate

tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (PubChem CID 58208056) has the molecular formula C30H39N5O5S and a molecular weight of 581.74 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
• PubChem CID: 58208056
• Molecular Formula: C30H39N5O5S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.27
• IUPAC Name: tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
• SMILES: COc1cccc(CNC(=O)N(CCN(C)C)Cc2ccc(C(=O)Cc3cscc3NC(=O)OC(C)(C)C)nc2)c1
• InChI: InChI=1S/C30H39N5O5S/c1-30(2,3)40-29(38)33-26-20-41-19-23(26)15-27(36)25-11-10-22(17-31-25)18-35(13-12-34(4)5)28(37)32-16-21-8-7-9-24(14-21)39-6/h7-11,14,17,19-20H,12-13,15-16,18H2,1-6H3,(H,32,37)(H,33,38)
• InChIKey: GNCPMKVTEWEFGX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate (CID 58208056) is tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is COc1cccc(CNC(=O)N(CCN(C)C)Cc2ccc(C(=O)Cc3cscc3NC(=O)OC(C)(C)C)nc2)c1.

What is the InChIKey of tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

The InChIKey is GNCPMKVTEWEFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O5S/c1-30(2,3)40-29(38)33-26-20-41-19-23(26)15-27(36)25-11-10-22(17-31-25)18-35(13-12-34(4)5)28(37)32-16-21-8-7-9-24(14-21)39-6/h7-11,14,17,19-20H,12-13,15-16,18H2,1-6H3,(H,32,37)(H,33,38).

What are the key properties of tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate?

tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate has a molecular weight of 581.74 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[2-[5-[[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methylcarbamoyl]amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 58208056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).