3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid

C35H37N3O6 — CID 68808749

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid
SMILESCCC1(C(CN2CC3CCCC3C2)C(=O)O)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCC1)OCO3
InChIInChI=1S/C35H37N3O6/c1-2-35(25(34(41)42)16-37-13-19-7-4-8-20(19)14-37)24-11-27-32-23(15-38(27)33(40)21(24)10-30(35)39)31(18-5-3-6-18)22-9-28-29(44-17-43-28)12-26(22)36-32/h9,11-12,18-20,25H,2-8,10,13-17H2,1H3,(H,41,42)
InChIKeyJGEXHLNNKMWLEB-UHFFFAOYSA-N
MW595.70 g/mol
LogP4.63
Rot. Bonds6

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid (PubChem CID 68808749) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid
PubChem CID68808749
Molecular FormulaC35H37N3O6
Molecular Weight595.70 g/mol
Exact Mass595.27
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid
SMILESCCC1(C(CN2CC3CCCC3C2)C(=O)O)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCC1)OCO3
InChIInChI=1S/C35H37N3O6/c1-2-35(25(34(41)42)16-37-13-19-7-4-8-20(19)14-37)24-11-27-32-23(15-38(27)33(40)21(24)10-30(35)39)31(18-5-3-6-18)22-9-28-29(44-17-43-28)12-26(22)36-32/h9,11-12,18-20,25H,2-8,10,13-17H2,1H3,(H,41,42)
InChIKeyJGEXHLNNKMWLEB-UHFFFAOYSA-N
XLogP4.63
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid with MolForge

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Related Compounds

(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propanoate;hydrochloride
CID 67540144
14-cyclopentyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373475
14-cyclopropyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione;ethane
CID 153373446
14-cyclopropyl-5-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 153373508
(17-ethyl-2-methyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl) 3-piperidin-1-ylpropanoate;hydrochloride
CID 67538973
5,14-diethyl-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 54403838
5-ethyl-5-hydroxy-14-methyl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 19608474
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571743
2-[[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]methylamino]propanoic acid
CID 165078515
10-cyclopentyl-19-ethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 56657487
(5S)-5-ethyl-5-hydroxy-14-[(propan-2-ylamino)methyl]-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
CID 139571917
3-[(5S)-5-ethyl-5-hydroxy-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-14-yl]propanal
CID 170162046

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid (CID 68808749) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid is CCC1(C(CN2CC3CCCC3C2)C(=O)O)C(=O)Cc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2C1CCC1)OCO3.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid?
The InChIKey is JGEXHLNNKMWLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-2-35(25(34(41)42)16-37-13-19-7-4-8-20(19)14-37)24-11-27-32-23(15-38(27)33(40)21(24)10-30(35)39)31(18-5-3-6-18)22-9-28-29(44-17-43-28)12-26(22)36-32/h9,11-12,18-20,25H,2-8,10,13-17H2,1H3,(H,41,42).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid has a molecular weight of 595.70 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2-cyclobutyl-17-ethyl-18,21-dioxo-6,8-dioxa-12,22-diazahexacyclo[11.10.0.03,11.05,9.014,22.016,20]tricosa-1,3,5(9),10,12,14,16(20)-heptaen-17-yl)propanoic acid is sourced from PubChem (CID 68808749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).