[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

C34H52ClN3O6 — CID 121324061

IUPAC[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)O[C@H]1O
InChIInChI=1S/C34H52ClN3O6/c1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28/h10-13,15-17,20-22,25,27-28,30,32,41H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39)/b13-10-,15-11-,20-12-,23-21+,26-17+/t25-,27+,28-,30+,32+/m0/s1
InChIKeyGBUOQDXLFFKBQW-PAXXUFMFSA-N
MW634.26 g/mol
LogP6.32
Rot. Bonds14

About [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (PubChem CID 121324061) has the molecular formula C34H52ClN3O6 and a molecular weight of 634.26 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
PubChem CID121324061
Molecular FormulaC34H52ClN3O6
Molecular Weight634.26 g/mol
Exact Mass633.35
IUPAC Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)O[C@H]1O
InChIInChI=1S/C34H52ClN3O6/c1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28/h10-13,15-17,20-22,25,27-28,30,32,41H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39)/b13-10-,15-11-,20-12-,23-21+,26-17+/t25-,27+,28-,30+,32+/m0/s1
InChIKeyGBUOQDXLFFKBQW-PAXXUFMFSA-N
XLogP6.32
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.26
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate 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)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (CID 121324061) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)O[C@H]1O.
What is the InChIKey of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
The InChIKey is GBUOQDXLFFKBQW-PAXXUFMFSA-N. The full InChI is InChI=1S/C34H52ClN3O6/c1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28/h10-13,15-17,20-22,25,27-28,30,32,41H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39)/b13-10-,15-11-,20-12-,23-21+,26-17+/t25-,27+,28-,30+,32+/m0/s1.
What are the key properties of [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate has a molecular weight of 634.26 g/mol, XLogP of 6.32, 14 rotatable bonds, 4 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)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 121324061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).