9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride

C30H30ClN3O5 — CID 112758122

About 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride

9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride (PubChem CID 112758122) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
• PubChem CID: 112758122
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12.Cl
• InChI: InChI=1S/C30H29N3O5.ClH/c1-18-15-28(34)38-27-16-19(12-13-20(18)27)32-29(35)26(11-6-14-31)33-30(36)37-17-25-23-9-4-2-7-21(23)22-8-3-5-10-24(22)25;/h2-5,7-10,12-13,15-16,25-26H,6,11,14,17,31H2,1H3,(H,32,35)(H,33,36);1H/t26-;/m0./s1
• InChIKey: NMUCXBUMUFTORA-SNYZSRNZSA-N
• XLogP: 5.11
• TPSA: 123.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride (CID 112758122) is 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12.Cl.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride?

The InChIKey is NMUCXBUMUFTORA-SNYZSRNZSA-N. The full InChI is InChI=1S/C30H29N3O5.ClH/c1-18-15-28(34)38-27-16-19(12-13-20(18)27)32-29(35)26(11-6-14-31)33-30(36)37-17-25-23-9-4-2-7-21(23)22-8-3-5-10-24(22)25;/h2-5,7-10,12-13,15-16,25-26H,6,11,14,17,31H2,1H3,(H,32,35)(H,33,36);1H/t26-;/m0./s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride?

9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride has a molecular weight of 548.04 g/mol, XLogP of 5.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2S)-5-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 112758122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).