(2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide

C33H46N4O3 — CID 162028017

About (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide

(2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide (PubChem CID 162028017) has the molecular formula C33H46N4O3 and a molecular weight of 546.76 g/mol. Its IUPAC name is (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide
• PubChem CID: 162028017
• Molecular Formula: C33H46N4O3
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.36
• IUPAC Name: (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide
• SMILES: CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)C)CC[C@H]2C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H46N4O3/c1-5-28(34-2)32(39)35-31-25(20-21-36(3)4)16-17-26-18-19-29(37(26)33(31)40)30(38)22-27(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,25-29,31,34H,5,16-22H2,1-4H3,(H,35,39)/t25-,26+,28+,29+,31+/m1/s1
• InChIKey: XAUBCSKRMWFINI-JFCMIOGGSA-N
• XLogP: 3.98
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide?

The IUPAC name of (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide (CID 162028017) is (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide.

What is the SMILES notation for (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide?

The canonical SMILES for (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide is CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CCN(C)C)CC[C@H]2C(=O)CC(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide?

The InChIKey is XAUBCSKRMWFINI-JFCMIOGGSA-N. The full InChI is InChI=1S/C33H46N4O3/c1-5-28(34-2)32(39)35-31-25(20-21-36(3)4)16-17-26-18-19-29(37(26)33(31)40)30(38)22-27(23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,25-29,31,34H,5,16-22H2,1-4H3,(H,35,39)/t25-,26+,28+,29+,31+/m1/s1.

What are the key properties of (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide?

(2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide has a molecular weight of 546.76 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,6S,7R,9aS)-7-[2-(dimethylamino)ethyl]-3-(3,3-diphenylpropanoyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]-2-(methylamino)butanamide is sourced from PubChem (CID 162028017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).