2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid

C33H34BrCl2NO5 — CID 110160742

IUPAC2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid
SMILESCC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](Cc3cccc(Br)c3)[C@@H](C(=O)N(CCCc3ccc(Cl)cc3)CC(=O)O)C[C@H]21
InChIInChI=1S/C33H34BrCl2NO5/c1-33(2)27-18-26(32(40)37(19-30(38)39)14-4-6-20-8-10-23(35)11-9-20)29(16-21-5-3-7-22(34)15-21)41-31(27)25-17-24(36)12-13-28(25)42-33/h3,5,7-13,15,17,26-27,29,31H,4,6,14,16,18-19H2,1-2H3,(H,38,39)/t26-,27+,29+,31-/m0/s1
InChIKeyBDXQLXQVHJJZBM-SDSXRCECSA-N
MW675.45 g/mol
LogP7.78
Rot. Bonds9

About 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid

2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid (PubChem CID 110160742) has the molecular formula C33H34BrCl2NO5 and a molecular weight of 675.45 g/mol. Its IUPAC name is 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid
PubChem CID110160742
Molecular FormulaC33H34BrCl2NO5
Molecular Weight675.45 g/mol
Exact Mass673.10
IUPAC Name2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid
SMILESCC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](Cc3cccc(Br)c3)[C@@H](C(=O)N(CCCc3ccc(Cl)cc3)CC(=O)O)C[C@H]21
InChIInChI=1S/C33H34BrCl2NO5/c1-33(2)27-18-26(32(40)37(19-30(38)39)14-4-6-20-8-10-23(35)11-9-20)29(16-21-5-3-7-22(34)15-21)41-31(27)25-17-24(36)12-13-28(25)42-33/h3,5,7-13,15,17,26-27,29,31H,4,6,14,16,18-19H2,1-2H3,(H,38,39)/t26-,27+,29+,31-/m0/s1
InChIKeyBDXQLXQVHJJZBM-SDSXRCECSA-N
XLogP7.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.45
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid?
The IUPAC name of 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid (CID 110160742) is 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid is CC1(C)Oc2ccc(Cl)cc2[C@@H]2O[C@H](Cc3cccc(Br)c3)[C@@H](C(=O)N(CCCc3ccc(Cl)cc3)CC(=O)O)C[C@H]21.
What is the InChIKey of 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid?
The InChIKey is BDXQLXQVHJJZBM-SDSXRCECSA-N. The full InChI is InChI=1S/C33H34BrCl2NO5/c1-33(2)27-18-26(32(40)37(19-30(38)39)14-4-6-20-8-10-23(35)11-9-20)29(16-21-5-3-7-22(34)15-21)41-31(27)25-17-24(36)12-13-28(25)42-33/h3,5,7-13,15,17,26-27,29,31H,4,6,14,16,18-19H2,1-2H3,(H,38,39)/t26-,27+,29+,31-/m0/s1.
What are the key properties of 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid?
2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid has a molecular weight of 675.45 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4aR,10bR)-2-[(3-bromophenyl)methyl]-9-chloro-5,5-dimethyl-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene-3-carbonyl]-[3-(4-chlorophenyl)propyl]amino]acetic acid is sourced from PubChem (CID 110160742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).