9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C34H36N4O6 — CID 177370131

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 177370131) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 177370131
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CCNC(=O)c1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO
• InChI: InChI=1S/C34H36N4O6/c1-5-16-35-32(41)28-17-23(15-14-22(28)18-39)37-31(40)21(4)36-33(42)30(20(2)3)38-34(43)44-19-29-26-12-8-6-10-24(26)25-11-7-9-13-27(25)29/h1,6-15,17,20-21,29-30,39H,16,18-19H2,2-4H3,(H,35,41)(H,36,42)(H,37,40)(H,38,43)/t21-,30-/m0/s1
• InChIKey: VVIJXAZKCCGTET-JRPXNJEYSA-N
• XLogP: 3.55
• TPSA: 145.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 177370131) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CCNC(=O)c1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(C)C)ccc1CO.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VVIJXAZKCCGTET-JRPXNJEYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-5-16-35-32(41)28-17-23(15-14-22(28)18-39)37-31(40)21(4)36-33(42)30(20(2)3)38-34(43)44-19-29-26-12-8-6-10-24(26)25-11-7-9-13-27(25)29/h1,6-15,17,20-21,29-30,39H,16,18-19H2,2-4H3,(H,35,41)(H,36,42)(H,37,40)(H,38,43)/t21-,30-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 596.68 g/mol, XLogP of 3.55, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[4-(hydroxymethyl)-3-(prop-2-ynylcarbamoyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 177370131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).