(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide

C39H57N7O6 — CID 143355175

About (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide (PubChem CID 143355175) has the molecular formula C39H57N7O6 and a molecular weight of 719.93 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 143355175
• Molecular Formula: C39H57N7O6
• Molecular Weight: 719.93 g/mol
• Exact Mass: 719.44
• IUPAC Name: (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C39H57N7O6/c1-7-10-16-29(33(47)35(49)40-18-8-2)42-34(48)32-25(9-3)17-21-46(32)36(50)31(28-22-26-14-11-12-15-27(26)23-28)44-37(51)43-30(39(4,5)6)24-45-20-13-19-41-38(45)52/h8-9,11-12,14-15,25,28-32H,2-3,7,10,13,16-24H2,1,4-6H3,(H,40,49)(H,41,52)(H,42,48)(H2,43,44,51)/t25-,29?,30+,31-,32-/m0/s1
• InChIKey: PPJUANQOINAOIH-OSSKLQLOSA-N
• XLogP: 2.85
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.93
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide (CID 143355175) is (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H](C=C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide?

The InChIKey is PPJUANQOINAOIH-OSSKLQLOSA-N. The full InChI is InChI=1S/C39H57N7O6/c1-7-10-16-29(33(47)35(49)40-18-8-2)42-34(48)32-25(9-3)17-21-46(32)36(50)31(28-22-26-14-11-12-15-27(26)23-28)44-37(51)43-30(39(4,5)6)24-45-20-13-19-41-38(45)52/h8-9,11-12,14-15,25,28-32H,2-3,7,10,13,16-24H2,1,4-6H3,(H,40,49)(H,41,52)(H,42,48)(H2,43,44,51)/t25-,29?,30+,31-,32-/m0/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide has a molecular weight of 719.93 g/mol, XLogP of 2.85, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-(2,3-dihydro-1H-inden-2-yl)-2-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-3-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143355175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).