[(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] N-propan-2-ylcarbamate

C37H48ClN3O6 — CID 121324050

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] N-propan-2-ylcarbamate
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(=O)NC(C)C)OC1=O
InChIInChI=1S/C37H48ClN3O6/c1-25(2)40-37(45)46-31(20-19-29(6)38)16-12-22-39-35(43)32(24-30-14-8-7-9-15-30)41-34(42)17-11-10-13-26(3)23-28(5)33-21-18-27(4)36(44)47-33/h7-15,17-19,22-23,25,28,31-33H,16,20-21,24H2,1-6H3,(H,39,43)(H,40,45)(H,41,42)/b13-10-,17-11-,22-12-,26-23+,29-19+/t28-,31+,32-,33-/m0/s1
InChIKeyLPLGQCKEZNFRSD-CTRPZJKNSA-N
MW666.26 g/mol
LogP6.73
Rot. Bonds16

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] N-propan-2-ylcarbamate

[(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] N-propan-2-ylcarbamate (PubChem CID 121324050) has the molecular formula C37H48ClN3O6 and a molecular weight of 666.26 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] N-propan-2-ylcarbamate.

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] N-propan-2-ylcarbamate
PubChem CID121324050
Molecular FormulaC37H48ClN3O6
Molecular Weight666.26 g/mol
Exact Mass665.32
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] N-propan-2-ylcarbamate
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(=O)NC(C)C)OC1=O
InChIInChI=1S/C37H48ClN3O6/c1-25(2)40-37(45)46-31(20-19-29(6)38)16-12-22-39-35(43)32(24-30-14-8-7-9-15-30)41-34(42)17-11-10-13-26(3)23-28(5)33-21-18-27(4)36(44)47-33/h7-15,17-19,22-23,25,28,31-33H,16,20-21,24H2,1-6H3,(H,39,43)(H,40,45)(H,41,42)/b13-10-,17-11-,22-12-,26-23+,29-19+/t28-,31+,32-,33-/m0/s1
InChIKeyLPLGQCKEZNFRSD-CTRPZJKNSA-N
XLogP6.73
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.26
LogP ≤ 56.73
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] 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)-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] N-propan-2-ylcarbamate?
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] N-propan-2-ylcarbamate (CID 121324050) 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] N-propan-2-ylcarbamate.
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] N-propan-2-ylcarbamate?
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] N-propan-2-ylcarbamate 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(=O)NC(C)C)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] N-propan-2-ylcarbamate?
The InChIKey is LPLGQCKEZNFRSD-CTRPZJKNSA-N. The full InChI is InChI=1S/C37H48ClN3O6/c1-25(2)40-37(45)46-31(20-19-29(6)38)16-12-22-39-35(43)32(24-30-14-8-7-9-15-30)41-34(42)17-11-10-13-26(3)23-28(5)33-21-18-27(4)36(44)47-33/h7-15,17-19,22-23,25,28,31-33H,16,20-21,24H2,1-6H3,(H,39,43)(H,40,45)(H,41,42)/b13-10-,17-11-,22-12-,26-23+,29-19+/t28-,31+,32-,33-/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] N-propan-2-ylcarbamate?
[(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] N-propan-2-ylcarbamate has a molecular weight of 666.26 g/mol, XLogP of 6.73, 16 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] N-propan-2-ylcarbamate is sourced from PubChem (CID 121324050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).