2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

C28H34N6O3 — CID 10940067

About 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide

2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (PubChem CID 10940067) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
• PubChem CID: 10940067
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
• SMILES: CN(C)C(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O
• InChI: InChI=1S/C28H34N6O3/c1-28(2,34(3)4)27(37)32-24(13-18-15-29-22-11-7-5-9-20(18)22)26(36)33-25(31-17-35)14-19-16-30-23-12-8-6-10-21(19)23/h5-12,15-17,24-25,29-30H,13-14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)/t24-,25-/m1/s1
• InChIKey: YSEMOHNHQFEREZ-JWQCQUIFSA-N
• XLogP: 2.45
• TPSA: 122.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The IUPAC name of 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide (CID 10940067) is 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide.

What is the SMILES notation for 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The canonical SMILES for 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is CN(C)C(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O.

What is the InChIKey of 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

The InChIKey is YSEMOHNHQFEREZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-28(2,34(3)4)27(37)32-24(13-18-15-29-22-11-7-5-9-20(18)22)26(36)33-25(31-17-35)14-19-16-30-23-12-8-6-10-21(19)23/h5-12,15-17,24-25,29-30H,13-14H2,1-4H3,(H,31,35)(H,32,37)(H,33,36)/t24-,25-/m1/s1.

What are the key properties of 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide?

2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide has a molecular weight of 502.62 g/mol, XLogP of 2.45, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[(2R)-1-[[(1R)-1-formamido-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 10940067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).