(2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide

C39H55N7O6S — CID 143362464

About (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide

(2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide (PubChem CID 143362464) has the molecular formula C39H55N7O6S and a molecular weight of 749.98 g/mol. Its IUPAC name is (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide
• PubChem CID: 143362464
• Molecular Formula: C39H55N7O6S
• Molecular Weight: 749.98 g/mol
• Exact Mass: 749.39
• IUPAC Name: (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C(C=C)CCN1C1OC1[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C1Cc2ccccc2C1)SC1CC1
• InChI: InChI=1S/C39H55N7O6S/c1-6-16-40-34(49)31(47)35(53-27-13-14-27)44-33(48)30-23(7-2)15-19-46(30)36-32(52-36)29(26-20-24-11-8-9-12-25(24)21-26)43-37(50)42-28(39(3,4)5)22-45-18-10-17-41-38(45)51/h6-9,11-12,23,26-30,32,35-36H,1-2,10,13-22H2,3-5H3,(H,40,49)(H,41,51)(H,44,48)(H2,42,43,50)/t23?,28-,29+,30+,32?,35?,36?/m1/s1
• InChIKey: YRPMAAIZBKRYGB-TVAZRATFSA-N
• XLogP: 2.71
• TPSA: 164.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	749.98
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide (CID 143362464) is (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C(C=C)CCN1C1OC1[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C1Cc2ccccc2C1)SC1CC1.

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

The InChIKey is YRPMAAIZBKRYGB-TVAZRATFSA-N. The full InChI is InChI=1S/C39H55N7O6S/c1-6-16-40-34(49)31(47)35(53-27-13-14-27)44-33(48)30-23(7-2)15-19-46(30)36-32(52-36)29(26-20-24-11-8-9-12-25(24)21-26)43-37(50)42-28(39(3,4)5)22-45-18-10-17-41-38(45)51/h6-9,11-12,23,26-30,32,35-36H,1-2,10,13-22H2,3-5H3,(H,40,49)(H,41,51)(H,44,48)(H2,42,43,50)/t23?,28-,29+,30+,32?,35?,36?/m1/s1.

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

(2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide has a molecular weight of 749.98 g/mol, XLogP of 2.71, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-cyclopropylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-1-[3-[(S)-2,3-dihydro-1H-inden-2-yl-[[(2S)-3,3-dimethyl-1-(2-oxo-1,3-diazinan-1-yl)butan-2-yl]carbamoylamino]methyl]oxiran-2-yl]-3-ethenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143362464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).