N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

C23H28N4O3S — CID 24550043

About N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide

N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (PubChem CID 24550043) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• PubChem CID: 24550043
• Molecular Formula: C23H28N4O3S
• Molecular Weight: 440.57 g/mol
• Exact Mass: 440.19
• IUPAC Name: N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
• SMILES: CN(CC(=O)NC(C)(C)C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1
• InChI: InChI=1S/C23H28N4O3S/c1-23(2,3)26-20(28)14-27(4)22(30)18(25-21(29)19-10-7-11-31-19)12-15-13-24-17-9-6-5-8-16(15)17/h5-11,13,18,24H,12,14H2,1-4H3,(H,25,29)(H,26,28)/t18-/m0/s1
• InChIKey: QSMHCOKRDNOGQA-SFHVURJKSA-N
• XLogP: 2.94
• TPSA: 94.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.57
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide (CID 24550043) is N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is CN(CC(=O)NC(C)(C)C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccs1.

What is the InChIKey of N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

The InChIKey is QSMHCOKRDNOGQA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-23(2,3)26-20(28)14-27(4)22(30)18(25-21(29)19-10-7-11-31-19)12-15-13-24-17-9-6-5-8-16(15)17/h5-11,13,18,24H,12,14H2,1-4H3,(H,25,29)(H,26,28)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide?

N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide has a molecular weight of 440.57 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24550043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).