N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide

C₃₂H₃₇N₅O₅S — CID 72708378

About N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide (PubChem CID 72708378) has the molecular formula C₃₂H₃₇N₅O₅S and a molecular weight of 603.75 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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide
• PubChem CID: 72708378
• Molecular Formula: C₃₂H₃₇N₅O₅S
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)c1cc2c(OC(C)C)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C32H37N5O5S/c1-17(2)14-24(36-31(41)25-16-20-21(34-25)9-7-10-26(20)42-18(3)4)30(40)35-23(15-19-12-13-33-29(19)39)28(38)32-37-22-8-5-6-11-27(22)43-32/h5-11,16-19,23-24,34H,12-15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t19-,23-,24-/m0/s1
• InChIKey: QDOZGFCRSLNJBV-IGKWTDBASA-N
• XLogP: 4.60
• TPSA: 142.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	4.60
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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide (CID 72708378) is N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2c(OC(C)C)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1.

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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide?

The InChIKey is QDOZGFCRSLNJBV-IGKWTDBASA-N. The full InChI is InChI=1S/C32H37N5O5S/c1-17(2)14-24(36-31(41)25-16-20-21(34-25)9-7-10-26(20)42-18(3)4)30(40)35-23(15-19-12-13-33-29(19)39)28(38)32-37-22-8-5-6-11-27(22)43-32/h5-11,16-19,23-24,34H,12-15H2,1-4H3,(H,33,39)(H,35,40)(H,36,41)/t19-,23-,24-/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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide has a molecular weight of 603.75 g/mol, XLogP of 4.60, 12 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]-4-methyl-1-oxopentan-2-yl]-4-propan-2-yloxy-1H-indole-2-carboxamide is sourced from PubChem (CID 72708378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72708378 — identifiers, structure, computed properties (public domain)

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