(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate

C67H97N5O13 — CID 165108878

About (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate

(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate (PubChem CID 165108878) has the molecular formula C67H97N5O13 and a molecular weight of 1180.53 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

• Compound Name: (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate
• PubChem CID: 165108878
• Molecular Formula: C67H97N5O13
• Molecular Weight: 1180.53 g/mol
• Exact Mass: 1179.71
• IUPAC Name: (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate
• SMILES: CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(C)C
• InChI: InChI=1S/C34H49N3O7.C33H48N2O6/c1-10-11-16-26(43-33(41)36-23(2)3)17-14-21-35-31(39)30(34(6,7)8)37-29(38)18-13-12-15-24(4)22-25(5)27-19-20-28(42-9)32(40)44-27;1-10-11-16-26(40-23(2)3)17-14-21-34-31(37)30(33(6,7)8)35-29(36)18-13-12-15-24(4)22-25(5)27-19-20-28(39-9)32(38)41-27/h12-15,18,20-23,25-27,30H,16-17,19H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18,20-23,25-27,30H,16-17,19H2,1-9H3,(H,34,37)(H,35,36)/b2*15-12-,18-13-,21-14-,24-22+/t2*25-,26-,27-,30+/m00/s1
• InChIKey: ZPQMLAUHGUUITA-JZTAWINJSA-N
• XLogP: 10.28
• TPSA: 235.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1180.53
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate?

The IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate (CID 165108878) is (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate.

What is the SMILES notation for (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate?

The canonical SMILES for (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate is CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(C)C.

What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate?

The InChIKey is ZPQMLAUHGUUITA-JZTAWINJSA-N. The full InChI is InChI=1S/C34H49N3O7.C33H48N2O6/c1-10-11-16-26(43-33(41)36-23(2)3)17-14-21-35-31(39)30(34(6,7)8)37-29(38)18-13-12-15-24(4)22-25(5)27-19-20-28(42-9)32(40)44-27;1-10-11-16-26(40-23(2)3)17-14-21-34-31(37)30(33(6,7)8)35-29(36)18-13-12-15-24(4)22-25(5)27-19-20-28(39-9)32(38)41-27/h12-15,18,20-23,25-27,30H,16-17,19H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18,20-23,25-27,30H,16-17,19H2,1-9H3,(H,34,37)(H,35,36)/b2*15-12-,18-13-,21-14-,24-22+/t2*25-,26-,27-,30+/m00/s1.

What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate?

(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate has a molecular weight of 1180.53 g/mol, XLogP of 10.28, 28 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide;[(Z,4R)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 165108878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).