N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C30H33N5O5S — CID 166157258

About N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 166157258) has the molecular formula C30H33N5O5S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• PubChem CID: 166157258
• Molecular Formula: C30H33N5O5S
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
• SMILES: COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)C(C)(C)C)cc12
• InChI: InChI=1S/C30H33N5O5S/c1-30(2,3)25(35-27(38)21-15-17-18(32-21)9-7-10-22(17)40-4)28(39)33-20(14-16-12-13-31-26(16)37)24(36)29-34-19-8-5-6-11-23(19)41-29/h5-11,15-16,20,25,32H,12-14H2,1-4H3,(H,31,37)(H,33,39)(H,35,38)/t16-,20-,25+/m0/s1
• InChIKey: DNKIAQCTPSGOCD-RGIAPHJHSA-N
• XLogP: 3.82
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 166157258) is N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c3nc4ccccc4s3)C(C)(C)C)cc12.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

The InChIKey is DNKIAQCTPSGOCD-RGIAPHJHSA-N. The full InChI is InChI=1S/C30H33N5O5S/c1-30(2,3)25(35-27(38)21-15-17-18(32-21)9-7-10-22(17)40-4)28(39)33-20(14-16-12-13-31-26(16)37)24(36)29-34-19-8-5-6-11-23(19)41-29/h5-11,15-16,20,25,32H,12-14H2,1-4H3,(H,31,37)(H,33,39)(H,35,38)/t16-,20-,25+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?

N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 3.82, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 166157258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).