(2S)-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]pyrrolidine-2-carboxamide

C37H55N7O6 — CID 143357380

About (2S)-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]pyrrolidine-2-carboxamide

(2S)-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]pyrrolidine-2-carboxamide (PubChem CID 143357380) has the molecular formula C37H55N7O6 and a molecular weight of 693.89 g/mol. Its IUPAC name is (2S)-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]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-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]pyrrolidine-2-carboxamide
• PubChem CID: 143357380
• Molecular Formula: C37H55N7O6
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.42
• IUPAC Name: (2S)-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]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C1Cc2ccccc2C1
• InChI: InChI=1S/C37H55N7O6/c1-6-8-15-27(31(45)33(47)38-17-7-2)40-32(46)28-16-11-20-44(28)34(48)30(26-21-24-13-9-10-14-25(24)22-26)42-35(49)41-29(37(3,4)5)23-43-19-12-18-39-36(43)50/h7,9-10,13-14,26-30H,2,6,8,11-12,15-23H2,1,3-5H3,(H,38,47)(H,39,50)(H,40,46)(H2,41,42,49)/t27?,28-,29+,30-/m0/s1
• InChIKey: NPLQYWPBEQVAGI-ZGISXQDKSA-N
• XLogP: 2.44
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	2.44
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)-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]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-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]pyrrolidine-2-carboxamide (CID 143357380) is (2S)-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]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-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]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-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]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCNC1=O)C(C)(C)C)C1Cc2ccccc2C1.

What is the InChIKey of (2S)-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]pyrrolidine-2-carboxamide?

The InChIKey is NPLQYWPBEQVAGI-ZGISXQDKSA-N. The full InChI is InChI=1S/C37H55N7O6/c1-6-8-15-27(31(45)33(47)38-17-7-2)40-32(46)28-16-11-20-44(28)34(48)30(26-21-24-13-9-10-14-25(24)22-26)42-35(49)41-29(37(3,4)5)23-43-19-12-18-39-36(43)50/h7,9-10,13-14,26-30H,2,6,8,11-12,15-23H2,1,3-5H3,(H,38,47)(H,39,50)(H,40,46)(H2,41,42,49)/t27?,28-,29+,30-/m0/s1.

What are the key properties of (2S)-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]pyrrolidine-2-carboxamide?

(2S)-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]pyrrolidine-2-carboxamide has a molecular weight of 693.89 g/mol, XLogP of 2.44, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143357380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).