(2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid

C22H31N5O4 — CID 101084738

About (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 101084738) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
• PubChem CID: 101084738
• Molecular Formula: C22H31N5O4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.24
• IUPAC Name: (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C1Cc2c([nH]c3ccccc23)C(CN)N1)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C22H31N5O4/c1-11(2)8-16(20(28)24-12(3)22(30)31)27-21(29)17-9-14-13-6-4-5-7-15(13)26-19(14)18(10-23)25-17/h4-7,11-12,16-18,25-26H,8-10,23H2,1-3H3,(H,24,28)(H,27,29)(H,30,31)/t12-,16-,17?,18?/m0/s1
• InChIKey: STKDVOJKTUHDKJ-VJZABPCPSA-N
• XLogP: 0.80
• TPSA: 149.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 101084738) is (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)C[C@H](NC(=O)C1Cc2c([nH]c3ccccc23)C(CN)N1)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid?

The InChIKey is STKDVOJKTUHDKJ-VJZABPCPSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-11(2)8-16(20(28)24-12(3)22(30)31)27-21(29)17-9-14-13-6-4-5-7-15(13)26-19(14)18(10-23)25-17/h4-7,11-12,16-18,25-26H,8-10,23H2,1-3H3,(H,24,28)(H,27,29)(H,30,31)/t12-,16-,17?,18?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of 0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[1-(aminomethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 101084738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).