(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide

C40H39N7O7 — CID 10372754

About (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide

(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide (PubChem CID 10372754) has the molecular formula C40H39N7O7 and a molecular weight of 729.79 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide
• PubChem CID: 10372754
• Molecular Formula: C40H39N7O7
• Molecular Weight: 729.79 g/mol
• Exact Mass: 729.29
• IUPAC Name: (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide
• SMILES: CC(C)(C)NC(=O)c1ccccc1OC[C@@H](N=[N+]=[N-])[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C40H39N7O7/c1-40(2,3)45-38(52)28-15-9-10-16-33(28)54-22-32(46-47-42)30(19-23-11-5-4-6-12-23)43-39(53)31(21-34(41)48)44-37(51)24-17-18-27-29(20-24)36(50)26-14-8-7-13-25(26)35(27)49/h4-18,20,30-32H,19,21-22H2,1-3H3,(H2,41,48)(H,43,53)(H,44,51)(H,45,52)/t30-,31-,32+/m0/s1
• InChIKey: CTMLOACHBCWNHW-OWHBQTKESA-N
• XLogP: 4.45
• TPSA: 222.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.79
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide?

The IUPAC name of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide (CID 10372754) is (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide.

What is the SMILES notation for (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide?

The canonical SMILES for (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide is CC(C)(C)NC(=O)c1ccccc1OC[C@@H](N=[N+]=[N-])[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O.

What is the InChIKey of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide?

The InChIKey is CTMLOACHBCWNHW-OWHBQTKESA-N. The full InChI is InChI=1S/C40H39N7O7/c1-40(2,3)45-38(52)28-15-9-10-16-33(28)54-22-32(46-47-42)30(19-23-11-5-4-6-12-23)43-39(53)31(21-34(41)48)44-37(51)24-17-18-27-29(20-24)36(50)26-14-8-7-13-25(26)35(27)49/h4-18,20,30-32H,19,21-22H2,1-3H3,(H2,41,48)(H,43,53)(H,44,51)(H,45,52)/t30-,31-,32+/m0/s1.

What are the key properties of (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide?

(2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide has a molecular weight of 729.79 g/mol, XLogP of 4.45, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3S)-3-azido-4-[2-(tert-butylcarbamoyl)phenoxy]-1-phenylbutan-2-yl]-2-[(9,10-dioxoanthracene-2-carbonyl)amino]butanediamide is sourced from PubChem (CID 10372754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).