methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C29H37BrN2O3 — CID 158548786

IUPACmethyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3c2C(C)C2CCCC32)C1)C(C)C
InChIInChI=1S/C29H37BrN2O3/c1-16(2)22(14-26(33)35-4)29(34)32-12-6-9-25(32)24-13-18(15-31-24)20-10-11-23(30)28-21-8-5-7-19(21)17(3)27(20)28/h10-11,15-17,19,21-22,25H,5-9,12-14H2,1-4H3/t17?,19?,21?,22-,25-/m0/s1
InChIKeyYXIWQYJHLPYFEB-BUWMHDKTSA-N
MW541.53 g/mol
LogP6.46
Rot. Bonds6

About methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158548786) has the molecular formula C29H37BrN2O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID158548786
Molecular FormulaC29H37BrN2O3
Molecular Weight541.53 g/mol
Exact Mass540.20
IUPAC Namemethyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3c2C(C)C2CCCC32)C1)C(C)C
InChIInChI=1S/C29H37BrN2O3/c1-16(2)22(14-26(33)35-4)29(34)32-12-6-9-25(32)24-13-18(15-31-24)20-10-11-23(30)28-21-8-5-7-19(21)17(3)27(20)28/h10-11,15-17,19,21-22,25H,5-9,12-14H2,1-4H3/t17?,19?,21?,22-,25-/m0/s1
InChIKeyYXIWQYJHLPYFEB-BUWMHDKTSA-N
XLogP6.46
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-[(2S)-2-[4-(8-bromo-2-oxo-3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158496804
methyl (3S)-3-[(2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 158991353
methyl 3-[2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
CID 161826991

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158548786) is methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)c3c2C(C)C2CCCC32)C1)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is YXIWQYJHLPYFEB-BUWMHDKTSA-N. The full InChI is InChI=1S/C29H37BrN2O3/c1-16(2)22(14-26(33)35-4)29(34)32-12-6-9-25(32)24-13-18(15-31-24)20-10-11-23(30)28-21-8-5-7-19(21)17(3)27(20)28/h10-11,15-17,19,21-22,25H,5-9,12-14H2,1-4H3/t17?,19?,21?,22-,25-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 541.53 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S)-2-[4-(8-bromo-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl)-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158548786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).