phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C33H46N4O5 — CID 100982791

About phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 100982791) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 100982791
• Molecular Formula: C33H46N4O5
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.35
• IUPAC Name: phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCCCC[C@@H](NC(=O)C(CCc1c[nH]c2ccccc12)NC(=O)C(NC(=O)Oc1ccccc1)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C33H46N4O5/c1-5-6-7-11-17-27(23(4)38)35-31(39)29(20-19-24-21-34-28-18-13-12-16-26(24)28)36-32(40)30(22(2)3)37-33(41)42-25-14-9-8-10-15-25/h8-10,12-16,18,21-23,27,29-30,34,38H,5-7,11,17,19-20H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)/t23-,27-,29?,30?/m1/s1
• InChIKey: IHBBZDQGXULDQT-QYNMRFRCSA-N
• XLogP: 5.23
• TPSA: 132.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
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 phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 100982791) is phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCCC[C@@H](NC(=O)C(CCc1c[nH]c2ccccc12)NC(=O)C(NC(=O)Oc1ccccc1)C(C)C)[C@@H](C)O.

What is the InChIKey of phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IHBBZDQGXULDQT-QYNMRFRCSA-N. The full InChI is InChI=1S/C33H46N4O5/c1-5-6-7-11-17-27(23(4)38)35-31(39)29(20-19-24-21-34-28-18-13-12-16-26(24)28)36-32(40)30(22(2)3)37-33(41)42-25-14-9-8-10-15-25/h8-10,12-16,18,21-23,27,29-30,34,38H,5-7,11,17,19-20H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)/t23-,27-,29?,30?/m1/s1.

What are the key properties of phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 578.75 g/mol, XLogP of 5.23, 16 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[1-[[1-[[(2R,3R)-2-hydroxynonan-3-yl]amino]-4-(1H-indol-3-yl)-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 100982791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).