tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate

C29H41N5O6 — CID 167000272

About tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate (PubChem CID 167000272) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
• PubChem CID: 167000272
• Molecular Formula: C29H41N5O6
• Molecular Weight: 555.68 g/mol
• Exact Mass: 555.31
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate
• SMILES: [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C29H41N5O6/c1-7-17(2)25(28(39)40-29(4,5)6)34-26(37)23(13-12-20(36)15-30)33-27(38)24(32-18(3)35)14-19-16-31-22-11-9-8-10-21(19)22/h8-11,15-17,23-25,30-31H,7,12-14H2,1-6H3,(H,32,35)(H,33,38)(H,34,37)/b30-15+/t17?,23-,24-,25-/m0/s1
• InChIKey: IFRQMFMCJLHITA-LDKBAYCGSA-N
• XLogP: 2.57
• TPSA: 170.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate (CID 167000272) is tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate?

The InChIKey is IFRQMFMCJLHITA-LDKBAYCGSA-N. The full InChI is InChI=1S/C29H41N5O6/c1-7-17(2)25(28(39)40-29(4,5)6)34-26(37)23(13-12-20(36)15-30)33-27(38)24(32-18(3)35)14-19-16-31-22-11-9-8-10-21(19)22/h8-11,15-17,23-25,30-31H,7,12-14H2,1-6H3,(H,32,35)(H,33,38)(H,34,37)/b30-15+/t17?,23-,24-,25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate?

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate has a molecular weight of 555.68 g/mol, XLogP of 2.57, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 167000272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).