(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

C27H37N5O5S — CID 146037596

About (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid

(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (PubChem CID 146037596) has the molecular formula C27H37N5O5S and a molecular weight of 543.69 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
• PubChem CID: 146037596
• Molecular Formula: C27H37N5O5S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S
• InChI: InChI=1S/C27H37N5O5S/c1-14(2)11-19(24(34)31-21(27(37)38)13-17-9-10-28-23(17)33)30-26(36)22(15(3)4)32-25(35)20-12-16-7-5-6-8-18(16)29-20/h5-8,12,14-15,17,19,21-22,29H,9-11,13H2,1-4H3,(H,28,33)(H,30,36)(H,31,34)(H,32,35)(H,37,38)/t17-,19-,21-,22-/m0/s1
• InChIKey: GZURVAWSSQSVPV-UDDWMFPDSA-N
• XLogP: 1.92
• TPSA: 149.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid (CID 146037596) is (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)S.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

The InChIKey is GZURVAWSSQSVPV-UDDWMFPDSA-N. The full InChI is InChI=1S/C27H37N5O5S/c1-14(2)11-19(24(34)31-21(27(37)38)13-17-9-10-28-23(17)33)30-26(36)22(15(3)4)32-25(35)20-12-16-7-5-6-8-18(16)29-20/h5-8,12,14-15,17,19,21-22,29H,9-11,13H2,1-4H3,(H,28,33)(H,30,36)(H,31,34)(H,32,35)(H,37,38)/t17-,19-,21-,22-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid?

(2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid has a molecular weight of 543.69 g/mol, XLogP of 1.92, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-(1H-indole-2-carbonylamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanethioic S-acid is sourced from PubChem (CID 146037596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).