tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

C49H54Cl2N2O4 — CID 139524390

IUPACtert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILESC=CC(=Cc1ccc(OC)cc1)CCc1nc(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2NC(=O)OC(C)(C)C)ccc1C(=C)OC1=C(Cl)C(Cl)=CC(=C)C=C1
InChIInChI=1S/C49H54Cl2N2O4/c1-10-27-49(31-37-14-12-13-15-40(37)46(49)53-47(54)57-48(6,7)8)28-26-33(4)42-24-22-39(34(5)56-44-25-16-32(3)29-41(50)45(44)51)43(52-42)23-19-35(11-2)30-36-17-20-38(55-9)21-18-36/h11-18,20-22,24-25,29-30,46H,2-5,10,19,23,26-28,31H2,1,6-9H3,(H,53,54)/t46-,49?/m1/s1
InChIKeyNFUZBGFSFPBVEC-ZKOCBNSDSA-N
MW805.89 g/mol
LogP13.38
Rot. Bonds16

About tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524390) has the molecular formula C49H54Cl2N2O4 and a molecular weight of 805.89 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID139524390
Molecular FormulaC49H54Cl2N2O4
Molecular Weight805.89 g/mol
Exact Mass804.35
IUPAC Nametert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILESC=CC(=Cc1ccc(OC)cc1)CCc1nc(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2NC(=O)OC(C)(C)C)ccc1C(=C)OC1=C(Cl)C(Cl)=CC(=C)C=C1
InChIInChI=1S/C49H54Cl2N2O4/c1-10-27-49(31-37-14-12-13-15-40(37)46(49)53-47(54)57-48(6,7)8)28-26-33(4)42-24-22-39(34(5)56-44-25-16-32(3)29-41(50)45(44)51)43(52-42)23-19-35(11-2)30-36-17-20-38(55-9)21-18-36/h11-18,20-22,24-25,29-30,46H,2-5,10,19,23,26-28,31H2,1,6-9H3,(H,53,54)/t46-,49?/m1/s1
InChIKeyNFUZBGFSFPBVEC-ZKOCBNSDSA-N
XLogP13.38
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.89
LogP ≤ 513.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524390) is tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is C=CC(=Cc1ccc(OC)cc1)CCc1nc(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2NC(=O)OC(C)(C)C)ccc1C(=C)OC1=C(Cl)C(Cl)=CC(=C)C=C1.
What is the InChIKey of tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is NFUZBGFSFPBVEC-ZKOCBNSDSA-N. The full InChI is InChI=1S/C49H54Cl2N2O4/c1-10-27-49(31-37-14-12-13-15-40(37)46(49)53-47(54)57-48(6,7)8)28-26-33(4)42-24-22-39(34(5)56-44-25-16-32(3)29-41(50)45(44)51)43(52-42)23-19-35(11-2)30-36-17-20-38(55-9)21-18-36/h11-18,20-22,24-25,29-30,46H,2-5,10,19,23,26-28,31H2,1,6-9H3,(H,53,54)/t46-,49?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 805.89 g/mol, XLogP of 13.38, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[3-[5-[1-(2,3-dichloro-5-methylidenecyclohepta-1,3,6-trien-1-yl)oxyethenyl]-6-[3-[(4-methoxyphenyl)methylidene]pent-4-enyl]-2-pyridinyl]but-3-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).