2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide

C32H41N5O5 — CID 22870096

About 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide

2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide (PubChem CID 22870096) has the molecular formula C32H41N5O5 and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
• PubChem CID: 22870096
• Molecular Formula: C32H41N5O5
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.31
• IUPAC Name: 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3[nH]ccc32)cc1
• InChI: InChI=1S/C32H41N5O5/c1-4-33-30(41)25-8-6-5-7-24(25)22-11-9-21(10-12-22)19-37-28-15-16-34-26(28)13-14-27(31(37)42)36-29(40)17-32(2,3)35-18-23(39)20-38/h5-12,15-16,23,27,34-35,38-39H,4,13-14,17-20H2,1-3H3,(H,33,41)(H,36,40)/t23-,27+/m0/s1
• InChIKey: WFKBHGBRICRXHJ-WNCULLNHSA-N
• XLogP: 2.51
• TPSA: 146.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?

The IUPAC name of 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide (CID 22870096) is 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide.

What is the SMILES notation for 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?

The canonical SMILES for 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide is CCNC(=O)c1ccccc1-c1ccc(CN2C(=O)[C@H](NC(=O)CC(C)(C)NC[C@H](O)CO)CCc3[nH]ccc32)cc1.

What is the InChIKey of 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?

The InChIKey is WFKBHGBRICRXHJ-WNCULLNHSA-N. The full InChI is InChI=1S/C32H41N5O5/c1-4-33-30(41)25-8-6-5-7-24(25)22-11-9-21(10-12-22)19-37-28-15-16-34-26(28)13-14-27(31(37)42)36-29(40)17-32(2,3)35-18-23(39)20-38/h5-12,15-16,23,27,34-35,38-39H,4,13-14,17-20H2,1-3H3,(H,33,41)(H,36,40)/t23-,27+/m0/s1.

What are the key properties of 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide?

2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide has a molecular weight of 575.71 g/mol, XLogP of 2.51, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6R)-6-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-5-oxo-1,6,7,8-tetrahydropyrrolo[3,2-b]azepin-4-yl]methyl]phenyl]-N-ethylbenzamide is sourced from PubChem (CID 22870096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).