(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione

C35H41N7O6 — CID 135107056

IUPAC(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione
SMILESCOc1ccc(-c2ccc(C(=O)N3CC(=O)N[C@@H](Cc4ccccc4)c4nc(C)nn4CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C3)o2)cc1
InChIInChI=1S/C35H41N7O6/c1-21(2)28-18-41(35(46)30-16-15-29(48-30)25-11-13-26(47-5)14-12-25)19-31(43)38-27(17-24-9-7-6-8-10-24)33-37-23(4)40-42(33)20-32(44)36-22(3)34(45)39-28/h6-16,21-22,27-28H,17-20H2,1-5H3,(H,36,44)(H,38,43)(H,39,45)/t22-,27+,28-/m1/s1
InChIKeyPCYXCQKQRVDBDH-KKVCJECGSA-N
MW655.76 g/mol
LogP3.06
Rot. Bonds6

About (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione

(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione (PubChem CID 135107056) has the molecular formula C35H41N7O6 and a molecular weight of 655.76 g/mol. Its IUPAC name is (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione.

Molecular Properties

Compound Name(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione
PubChem CID135107056
Molecular FormulaC35H41N7O6
Molecular Weight655.76 g/mol
Exact Mass655.31
IUPAC Name(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione
SMILESCOc1ccc(-c2ccc(C(=O)N3CC(=O)N[C@@H](Cc4ccccc4)c4nc(C)nn4CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C3)o2)cc1
InChIInChI=1S/C35H41N7O6/c1-21(2)28-18-41(35(46)30-16-15-29(48-30)25-11-13-26(47-5)14-12-25)19-31(43)38-27(17-24-9-7-6-8-10-24)33-37-23(4)40-42(33)20-32(44)36-22(3)34(45)39-28/h6-16,21-22,27-28H,17-20H2,1-5H3,(H,36,44)(H,38,43)(H,39,45)/t22-,27+,28-/m1/s1
InChIKeyPCYXCQKQRVDBDH-KKVCJECGSA-N
XLogP3.06
TPSA160.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.76
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione?
The IUPAC name of (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione (CID 135107056) is (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione.
What is the SMILES notation for (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione?
The canonical SMILES for (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione is COc1ccc(-c2ccc(C(=O)N3CC(=O)N[C@@H](Cc4ccccc4)c4nc(C)nn4CC(=O)N[C@H](C)C(=O)N[C@@H](C(C)C)C3)o2)cc1.
What is the InChIKey of (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione?
The InChIKey is PCYXCQKQRVDBDH-KKVCJECGSA-N. The full InChI is InChI=1S/C35H41N7O6/c1-21(2)28-18-41(35(46)30-16-15-29(48-30)25-11-13-26(47-5)14-12-25)19-31(43)38-27(17-24-9-7-6-8-10-24)33-37-23(4)40-42(33)20-32(44)36-22(3)34(45)39-28/h6-16,21-22,27-28H,17-20H2,1-5H3,(H,36,44)(H,38,43)(H,39,45)/t22-,27+,28-/m1/s1.
What are the key properties of (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione?
(5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione has a molecular weight of 655.76 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,14S)-14-benzyl-10-[5-(4-methoxyphenyl)furan-2-carbonyl]-5,17-dimethyl-8-propan-2-yl-1,4,7,10,13,16,18-heptazabicyclo[13.3.0]octadeca-15,17-diene-3,6,12-trione is sourced from PubChem (CID 135107056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).