(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide

C25H37N7O4 — CID 175994243

About (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide (PubChem CID 175994243) has the molecular formula C25H37N7O4 and a molecular weight of 499.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 175994243
• Molecular Formula: C25H37N7O4
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.29
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide
• SMILES: C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O
• InChI: InChI=1S/C25H37N7O4/c1-15(22(28)33)30-23(34)20(13-16-14-29-19-9-3-2-7-17(16)19)31-24(35)21-10-6-12-32(21)25(36)18(27)8-4-5-11-26/h2-3,7,9,14-15,18,20-21,29H,4-6,8,10-13,26-27H2,1H3,(H2,28,33)(H,30,34)(H,31,35)/t15-,18-,20-,21-/m0/s1
• InChIKey: QDPQPKNIQVKJRZ-HGWQEYRNSA-N
• XLogP: -0.37
• TPSA: 189.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide (CID 175994243) is (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?

The InChIKey is QDPQPKNIQVKJRZ-HGWQEYRNSA-N. The full InChI is InChI=1S/C25H37N7O4/c1-15(22(28)33)30-23(34)20(13-16-14-29-19-9-3-2-7-17(16)19)31-24(35)21-10-6-12-32(21)25(36)18(27)8-4-5-11-26/h2-3,7,9,14-15,18,20-21,29H,4-6,8,10-13,26-27H2,1H3,(H2,28,33)(H,30,34)(H,31,35)/t15-,18-,20-,21-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide has a molecular weight of 499.62 g/mol, XLogP of -0.37, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175994243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).