(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid

C32H46N6O7 — CID 155081798

About (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid

(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 155081798) has the molecular formula C32H46N6O7 and a molecular weight of 626.76 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid
• PubChem CID: 155081798
• Molecular Formula: C32H46N6O7
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.34
• IUPAC Name: (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](NC=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@H]1C
• InChI: InChI=1S/C32H46N6O7/c1-18(2)13-24(36-31(44)28(19(3)4)34-17-39)29(42)35-25(14-21-16-33-23-11-7-6-10-22(21)23)30(43)37-26(15-27(40)41)32(45)38-12-8-9-20(38)5/h6-7,10-11,16-20,24-26,28,33H,8-9,12-15H2,1-5H3,(H,34,39)(H,35,42)(H,36,44)(H,37,43)(H,40,41)/t20-,24+,25-,26-,28-/m1/s1
• InChIKey: APKFCHFPKSVXSS-KTQKTJROSA-N
• XLogP: 1.47
• TPSA: 189.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid (CID 155081798) is (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](NC=O)C(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@H]1C.

What is the InChIKey of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid?

The InChIKey is APKFCHFPKSVXSS-KTQKTJROSA-N. The full InChI is InChI=1S/C32H46N6O7/c1-18(2)13-24(36-31(44)28(19(3)4)34-17-39)29(42)35-25(14-21-16-33-23-11-7-6-10-22(21)23)30(43)37-26(15-27(40)41)32(45)38-12-8-9-20(38)5/h6-7,10-11,16-20,24-26,28,33H,8-9,12-15H2,1-5H3,(H,34,39)(H,35,42)(H,36,44)(H,37,43)(H,40,41)/t20-,24+,25-,26-,28-/m1/s1.

What are the key properties of (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid?

(3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 626.76 g/mol, XLogP of 1.47, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[[(2S)-2-[[(2R)-2-formamido-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[(2R)-2-methylpyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 155081798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).