(4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

C43H49N3O7 — CID 162791758

IUPAC(4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@@]2(c3ccnc(N)c3)[C@@H](Cc3ccc[nH]3)CC[C@H]2Cc2ccccc2)ccc1O
InChIInChI=1S/C43H49N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,45,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46)/t30-,31+,35+,41+,43+/m0/s1
InChIKeyZASCFVABPFAXGJ-MNQPXNIXSA-N
MW719.88 g/mol
LogP6.69
Rot. Bonds16

About (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one

(4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (PubChem CID 162791758) has the molecular formula C43H49N3O7 and a molecular weight of 719.88 g/mol. Its IUPAC name is (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.

Molecular Properties

Compound Name(4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
PubChem CID162791758
Molecular FormulaC43H49N3O7
Molecular Weight719.88 g/mol
Exact Mass719.36
IUPAC Name(4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
SMILESCOc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@@]2(c3ccnc(N)c3)[C@@H](Cc3ccc[nH]3)CC[C@H]2Cc2ccccc2)ccc1O
InChIInChI=1S/C43H49N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,45,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46)/t30-,31+,35+,41+,43+/m0/s1
InChIKeyZASCFVABPFAXGJ-MNQPXNIXSA-N
XLogP6.69
TPSA171.15 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.88
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The IUPAC name of (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one (CID 162791758) is (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one.
What is the SMILES notation for (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The canonical SMILES for (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is COc1cc(CC[C@@H](O)[C@H](C(=O)CCc2cc(O)c(O)c(OC)c2)[C@@]2(c3ccnc(N)c3)[C@@H](Cc3ccc[nH]3)CC[C@H]2Cc2ccccc2)ccc1O.
What is the InChIKey of (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
The InChIKey is ZASCFVABPFAXGJ-MNQPXNIXSA-N. The full InChI is InChI=1S/C43H49N3O7/c1-52-38-23-28(10-15-34(38)47)11-16-35(48)41(36(49)17-12-29-22-37(50)42(51)39(24-29)53-2)43(32-18-20-46-40(44)26-32)30(21-27-7-4-3-5-8-27)13-14-31(43)25-33-9-6-19-45-33/h3-10,15,18-20,22-24,26,30-31,35,41,45,47-48,50-51H,11-14,16-17,21,25H2,1-2H3,(H2,44,46)/t30-,31+,35+,41+,43+/m0/s1.
What are the key properties of (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one?
(4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one has a molecular weight of 719.88 g/mol, XLogP of 6.69, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(1S,2S,5R)-1-(2-amino-4-pyridinyl)-2-benzyl-5-(1H-pyrrol-2-ylmethyl)cyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one is sourced from PubChem (CID 162791758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).