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

C34H42ClN3O7 — CID 91246125

IUPAC[(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC=CC[C@H](CC=C(C)Cl)OC(N)=O)OC1=O
InChIInChI=1S/C34H42ClN3O7/c1-23(21-24(2)29-18-19-30(43-4)33(41)45-29)11-8-9-15-31(39)38-28(22-26-12-6-5-7-13-26)32(40)37-20-10-14-27(44-34(36)42)17-16-25(3)35/h5-13,15-16,19-21,24,27-29H,14,17-18,22H2,1-4H3,(H2,36,42)(H,37,40)(H,38,39)/t24-,27+,28-,29-/m0/s1
InChIKeyZTQGTYFNOSQIGJ-LQBCTSRJSA-N
MW640.18 g/mol
LogP5.27
Rot. Bonds16

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

[(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate (PubChem CID 91246125) has the molecular formula C34H42ClN3O7 and a molecular weight of 640.18 g/mol. Its IUPAC name is [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate.

Molecular Properties

Compound Name[(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate
PubChem CID91246125
Molecular FormulaC34H42ClN3O7
Molecular Weight640.18 g/mol
Exact Mass639.27
IUPAC Name[(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate
SMILESCOC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC=CC[C@H](CC=C(C)Cl)OC(N)=O)OC1=O
InChIInChI=1S/C34H42ClN3O7/c1-23(21-24(2)29-18-19-30(43-4)33(41)45-29)11-8-9-15-31(39)38-28(22-26-12-6-5-7-13-26)32(40)37-20-10-14-27(44-34(36)42)17-16-25(3)35/h5-13,15-16,19-21,24,27-29H,14,17-18,22H2,1-4H3,(H2,36,42)(H,37,40)(H,38,39)/t24-,27+,28-,29-/m0/s1
InChIKeyZTQGTYFNOSQIGJ-LQBCTSRJSA-N
XLogP5.27
TPSA146.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.18
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-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 [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The IUPAC name of [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate (CID 91246125) is [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate.
What is the SMILES notation for [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The canonical SMILES for [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate is COC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC=CC[C@H](CC=C(C)Cl)OC(N)=O)OC1=O.
What is the InChIKey of [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
The InChIKey is ZTQGTYFNOSQIGJ-LQBCTSRJSA-N. The full InChI is InChI=1S/C34H42ClN3O7/c1-23(21-24(2)29-18-19-30(43-4)33(41)45-29)11-8-9-15-31(39)38-28(22-26-12-6-5-7-13-26)32(40)37-20-10-14-27(44-34(36)42)17-16-25(3)35/h5-13,15-16,19-21,24,27-29H,14,17-18,22H2,1-4H3,(H2,36,42)(H,37,40)(H,38,39)/t24-,27+,28-,29-/m0/s1.
What are the key properties of [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate?
[(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate has a molecular weight of 640.18 g/mol, XLogP of 5.27, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-7-chloro-1-[[(2S)-2-[[(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3-phenylpropanoyl]amino]octa-1,6-dien-4-yl] carbamate is sourced from PubChem (CID 91246125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).