N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide

C35H46N6O8 — CID 176521464

About N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide

N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide (PubChem CID 176521464) has the molecular formula C35H46N6O8 and a molecular weight of 678.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide
• PubChem CID: 176521464
• Molecular Formula: C35H46N6O8
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.34
• IUPAC Name: N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide
• SMILES: C=C=CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H]2CC[C@@H](CC)N2C1=O
• InChI: InChI=1S/C35H46N6O8/c1-6-12-29(42)37-25(19-23-13-9-8-10-14-23)31(44)38-26-20-49-35(48)28-15-11-18-40(28)32(45)21(3)36-30(43)22(4)39(5)34(47)27-17-16-24(7-2)41(27)33(26)46/h8-10,12-14,21-22,24-28H,1,7,11,15-20H2,2-5H3,(H,36,43)(H,37,42)(H,38,44)/t21-,22+,24+,25-,26+,27-,28-/m0/s1
• InChIKey: VDOUXPGQDOIBQM-DGFKLFAGSA-N
• XLogP: 0.21
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide?

The IUPAC name of N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide (CID 176521464) is N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide.

What is the SMILES notation for N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide?

The canonical SMILES for N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide is C=C=CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H]2CC[C@@H](CC)N2C1=O.

What is the InChIKey of N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide?

The InChIKey is VDOUXPGQDOIBQM-DGFKLFAGSA-N. The full InChI is InChI=1S/C35H46N6O8/c1-6-12-29(42)37-25(19-23-13-9-8-10-14-23)31(44)38-26-20-49-35(48)28-15-11-18-40(28)32(45)21(3)36-30(43)22(4)39(5)34(47)27-17-16-24(7-2)41(27)33(26)46/h8-10,12-14,21-22,24-28H,1,7,11,15-20H2,2-5H3,(H,36,43)(H,37,42)(H,38,44)/t21-,22+,24+,25-,26+,27-,28-/m0/s1.

What are the key properties of N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide?

N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide has a molecular weight of 678.79 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3R,7S,13S,16R,19S,22R)-22-ethyl-13,16,17-trimethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]buta-2,3-dienamide is sourced from PubChem (CID 176521464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).