ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C39H49N3O7 — CID 124902231

About ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 124902231) has the molecular formula C39H49N3O7 and a molecular weight of 671.84 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• PubChem CID: 124902231
• Molecular Formula: C39H49N3O7
• Molecular Weight: 671.84 g/mol
• Exact Mass: 671.36
• IUPAC Name: ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES: CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5
• InChI: InChI=1S/C39H49N3O7/c1-7-48-35(45)28(19-23(2)3)41-34(44)27(20-24-11-9-8-10-12-24)40-33(43)26-22-37-15-16-39(26,47-6)36-38(37)17-18-42(4)30(37)21-25-13-14-29(46-5)32(49-36)31(25)38/h8-16,23,26-28,30,36H,7,17-22H2,1-6H3,(H,40,43)(H,41,44)/t26-,27+,28+,30+,36-,37-,38+,39+/m1/s1
• InChIKey: RQZDWSUDRWEDPG-GDYNYPHRSA-N
• XLogP: 3.74
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.84
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The IUPAC name of ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 124902231) is ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The canonical SMILES for ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1C[C@@]23C=C[C@@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@H]3C5.

What is the InChIKey of ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

The InChIKey is RQZDWSUDRWEDPG-GDYNYPHRSA-N. The full InChI is InChI=1S/C39H49N3O7/c1-7-48-35(45)28(19-23(2)3)41-34(44)27(20-24-11-9-8-10-12-24)40-33(43)26-22-37-15-16-39(26,47-6)36-38(37)17-18-42(4)30(37)21-25-13-14-29(46-5)32(49-36)31(25)38/h8-16,23,26-28,30,36H,7,17-22H2,1-6H3,(H,40,43)(H,41,44)/t26-,27+,28+,30+,36-,37-,38+,39+/m1/s1.

What are the key properties of ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?

ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 671.84 g/mol, XLogP of 3.74, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(2S)-2-[[(1R,2S,6S,14R,15S,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 124902231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).