[(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

C67H97N5O11 — CID 158396256

IUPAC[(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC#CCC(C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)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(C)C(=O)O1)C(C)(C)C)OC(C)C
InChIInChI=1S/C34H49N3O6.C33H48N2O5/c1-10-11-16-27(42-33(41)36-23(2)3)17-14-21-35-31(39)30(34(7,8)9)37-29(38)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(40)43-28;1-10-11-16-27(39-23(2)3)17-14-21-34-31(37)30(33(7,8)9)35-29(36)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(38)40-28/h12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,34,37)(H,35,36)/b2*15-12-,18-13-,21-14-,24-22+/t26-,27?,28-,30+;26-,27-,28-,30+/m00/s1
InChIKeyGXORQASVXCMNFI-HWVIOXACSA-N
MW1148.54 g/mol
LogP11.11
Rot. Bonds26

About [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

[(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (PubChem CID 158396256) has the molecular formula C67H97N5O11 and a molecular weight of 1148.54 g/mol. Its IUPAC name is [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide.

Molecular Properties

Compound Name[(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
PubChem CID158396256
Molecular FormulaC67H97N5O11
Molecular Weight1148.54 g/mol
Exact Mass1147.72
IUPAC Name[(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC#CCC(C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)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(C)C(=O)O1)C(C)(C)C)OC(C)C
InChIInChI=1S/C34H49N3O6.C33H48N2O5/c1-10-11-16-27(42-33(41)36-23(2)3)17-14-21-35-31(39)30(34(7,8)9)37-29(38)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(40)43-28;1-10-11-16-27(39-23(2)3)17-14-21-34-31(37)30(33(7,8)9)35-29(36)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(38)40-28/h12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,34,37)(H,35,36)/b2*15-12-,18-13-,21-14-,24-22+/t26-,27?,28-,30+;26-,27-,28-,30+/m00/s1
InChIKeyGXORQASVXCMNFI-HWVIOXACSA-N
XLogP11.11
TPSA216.56 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.54
LogP ≤ 511.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

Analyze [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The IUPAC name of [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (CID 158396256) is [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide.
What is the SMILES notation for [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The canonical SMILES for [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is CC#CCC(C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)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(C)C(=O)O1)C(C)(C)C)OC(C)C.
What is the InChIKey of [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The InChIKey is GXORQASVXCMNFI-HWVIOXACSA-N. The full InChI is InChI=1S/C34H49N3O6.C33H48N2O5/c1-10-11-16-27(42-33(41)36-23(2)3)17-14-21-35-31(39)30(34(7,8)9)37-29(38)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(40)43-28;1-10-11-16-27(39-23(2)3)17-14-21-34-31(37)30(33(7,8)9)35-29(36)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(38)40-28/h12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,34,37)(H,35,36)/b2*15-12-,18-13-,21-14-,24-22+/t26-,27?,28-,30+;26-,27-,28-,30+/m00/s1.
What are the key properties of [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
[(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide has a molecular weight of 1148.54 g/mol, XLogP of 11.11, 26 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]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]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is sourced from PubChem (CID 158396256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).