(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide

C26H33N5O3 — CID 170119213

About (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide (PubChem CID 170119213) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
• PubChem CID: 170119213
• Molecular Formula: C26H33N5O3
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.26
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide
• SMILES: C=CNCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C26H33N5O3/c1-2-28-14-6-5-9-24(26(34)30-20-12-10-18(17-32)11-13-20)31-25(33)22(27)15-19-16-29-23-8-4-3-7-21(19)23/h2-4,7-8,10-13,16,22,24,28-29,32H,1,5-6,9,14-15,17,27H2,(H,30,34)(H,31,33)/t22-,24-/m0/s1
• InChIKey: HMEUPGNOIXIHDD-UPVQGACJSA-N
• XLogP: 2.56
• TPSA: 132.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide (CID 170119213) is (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide is C=CNCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(CO)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?

The InChIKey is HMEUPGNOIXIHDD-UPVQGACJSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-2-28-14-6-5-9-24(26(34)30-20-12-10-18(17-32)11-13-20)31-25(33)22(27)15-19-16-29-23-8-4-3-7-21(19)23/h2-4,7-8,10-13,16,22,24,28-29,32H,1,5-6,9,14-15,17,27H2,(H,30,34)(H,31,33)/t22-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide?

(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide has a molecular weight of 463.58 g/mol, XLogP of 2.56, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-6-(ethenylamino)-N-[4-(hydroxymethyl)phenyl]hexanamide is sourced from PubChem (CID 170119213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).