[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate

C34H42ClN3O6 — CID 88857373

IUPAC[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)OC1=O
InChIInChI=1S/C34H42ClN3O6/c1-23(21-25(3)30-19-16-24(2)33(41)44-30)11-8-9-15-31(39)38-29(22-27-12-6-5-7-13-27)32(40)37-20-10-14-28(43-34(36)42)18-17-26(4)35/h5-13,15-17,20-21,25,28-30H,14,18-19,22H2,1-4H3,(H2,36,42)(H,37,40)(H,38,39)/b11-8-,15-9-,20-10-,23-21+,26-17+/t25-,28+,29-,30-/m0/s1
InChIKeyHFDXVUXMPBKILZ-ODTXWKIWSA-N
MW624.18 g/mol
LogP5.69
Rot. Bonds15

About [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 88857373) has the molecular formula C34H42ClN3O6 and a molecular weight of 624.18 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID88857373
Molecular FormulaC34H42ClN3O6
Molecular Weight624.18 g/mol
Exact Mass623.28
IUPAC Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)OC1=O
InChIInChI=1S/C34H42ClN3O6/c1-23(21-25(3)30-19-16-24(2)33(41)44-30)11-8-9-15-31(39)38-29(22-27-12-6-5-7-13-27)32(40)37-20-10-14-28(43-34(36)42)18-17-26(4)35/h5-13,15-17,20-21,25,28-30H,14,18-19,22H2,1-4H3,(H2,36,42)(H,37,40)(H,38,39)/b11-8-,15-9-,20-10-,23-21+,26-17+/t25-,28+,29-,30-/m0/s1
InChIKeyHFDXVUXMPBKILZ-ODTXWKIWSA-N
XLogP5.69
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.18
LogP ≤ 55.69
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'}

Analyze [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 88857373) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate is CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(N)=O)OC1=O.
What is the InChIKey of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is HFDXVUXMPBKILZ-ODTXWKIWSA-N. The full InChI is InChI=1S/C34H42ClN3O6/c1-23(21-25(3)30-19-16-24(2)33(41)44-30)11-8-9-15-31(39)38-29(22-27-12-6-5-7-13-27)32(40)37-20-10-14-28(43-34(36)42)18-17-26(4)35/h5-13,15-17,20-21,25,28-30H,14,18-19,22H2,1-4H3,(H2,36,42)(H,37,40)(H,38,39)/b11-8-,15-9-,20-10-,23-21+,26-17+/t25-,28+,29-,30-/m0/s1.
What are the key properties of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 624.18 g/mol, XLogP of 5.69, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 88857373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).