propan-2-yl N-[(Z,4R)-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]carbamate

C34H49N3O6 — CID 121324070

IUPACpropan-2-yl N-[(Z,4R)-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]carbamate
SMILESCC#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)NC(=O)OC(C)C
InChIInChI=1S/C34H49N3O6/c1-10-11-16-27(36-33(41)42-23(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/h12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38)/b15-12-,18-13-,21-14-,24-22+/t26-,27-,28-,30+/m0/s1
InChIKeyPVTMMKGUPBERFD-DJTWKNPZSA-N
MW595.78 g/mol
LogP5.41
Rot. Bonds13

About propan-2-yl N-[(Z,4R)-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]carbamate

propan-2-yl N-[(Z,4R)-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]carbamate (PubChem CID 121324070) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is propan-2-yl N-[(Z,4R)-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]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(Z,4R)-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]carbamate
PubChem CID121324070
Molecular FormulaC34H49N3O6
Molecular Weight595.78 g/mol
Exact Mass595.36
IUPAC Namepropan-2-yl N-[(Z,4R)-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]carbamate
SMILESCC#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)NC(=O)OC(C)C
InChIInChI=1S/C34H49N3O6/c1-10-11-16-27(36-33(41)42-23(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/h12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38)/b15-12-,18-13-,21-14-,24-22+/t26-,27-,28-,30+/m0/s1
InChIKeyPVTMMKGUPBERFD-DJTWKNPZSA-N
XLogP5.41
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(Z,4R)-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]carbamate?
The IUPAC name of propan-2-yl N-[(Z,4R)-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]carbamate (CID 121324070) is propan-2-yl N-[(Z,4R)-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]carbamate.
What is the SMILES notation for propan-2-yl N-[(Z,4R)-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]carbamate?
The canonical SMILES for propan-2-yl N-[(Z,4R)-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]carbamate 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(C)C(=O)O1)C(C)(C)C)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[(Z,4R)-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]carbamate?
The InChIKey is PVTMMKGUPBERFD-DJTWKNPZSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-10-11-16-27(36-33(41)42-23(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/h12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38)/b15-12-,18-13-,21-14-,24-22+/t26-,27-,28-,30+/m0/s1.
What are the key properties of propan-2-yl N-[(Z,4R)-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]carbamate?
propan-2-yl N-[(Z,4R)-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]carbamate has a molecular weight of 595.78 g/mol, XLogP of 5.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(Z,4R)-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]carbamate is sourced from PubChem (CID 121324070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).