(2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one

C27H34ClN7O2 — CID 154963398

IUPAC(2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
SMILESCN1CCCCOc2cccc(Cl)c2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2
InChIInChI=1S/C27H34ClN7O2/c1-32-11-4-5-14-37-22-9-6-7-19(28)26(22)27(36)34-12-3-2-8-21(34)20-15-24-30-23(16-25(32)35(24)31-20)33-13-10-18(29)17-33/h6-7,9,15-16,18,21H,2-5,8,10-14,17,29H2,1H3/t18-,21-/m0/s1
InChIKeyOUKBFDYSHINXDA-RXVVDRJESA-N
MW524.07 g/mol
LogP3.90
Rot. Bonds1

About (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one

(2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one (PubChem CID 154963398) has the molecular formula C27H34ClN7O2 and a molecular weight of 524.07 g/mol. Its IUPAC name is (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one.

Molecular Properties

Compound Name(2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
PubChem CID154963398
Molecular FormulaC27H34ClN7O2
Molecular Weight524.07 g/mol
Exact Mass523.25
IUPAC Name(2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
SMILESCN1CCCCOc2cccc(Cl)c2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2
InChIInChI=1S/C27H34ClN7O2/c1-32-11-4-5-14-37-22-9-6-7-19(28)26(22)27(36)34-12-3-2-8-21(34)20-15-24-30-23(16-25(32)35(24)31-20)33-13-10-18(29)17-33/h6-7,9,15-16,18,21H,2-5,8,10-14,17,29H2,1H3/t18-,21-/m0/s1
InChIKeyOUKBFDYSHINXDA-RXVVDRJESA-N
XLogP3.90
TPSA92.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.07
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one with MolForge

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Related Compounds

23-(3-aminopyrrolidin-1-yl)-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383236
24-[(3S)-3-aminopyrrolidin-1-yl]-11-chloro-21-methyl-15,18-dioxa-7,21,25,27,28-pentazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154970129
23-(3-aminopyrrolidin-1-yl)-20-ethyl-11-fluoro-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383069
24-(3-aminopyrrolidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,19-dione
CID 154969668
(2S)-24-(3-aminoazetidin-1-yl)-11-chloro-18-ethyl-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969900
24-(azetidin-1-yl)-11-chloro-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 167383085
(2S)-11-chloro-24-(3-hydroxyazetidin-1-yl)-18,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154970237
24-(3-aminoazetidin-1-yl)-11,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 154969687
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-21-methyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaene-8,17-dione
CID 162645747
(2S)-23-(3-aminopropyl)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 154969982
(2S)-24-(3-aminoazetidin-1-yl)-11-fluoro-17,21-dimethyl-15-oxa-7,18,21,25,27,28-hexazapentacyclo[24.2.1.02,7.09,14.022,27]nonacosa-1(28),9(14),10,12,22,24,26(29)-heptaen-8-one
CID 154969758
23-(2-aminoethylamino)-11-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one
CID 167383057

Frequently Asked Questions

What is the IUPAC name of (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The IUPAC name of (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one (CID 154963398) is (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one.
What is the SMILES notation for (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The canonical SMILES for (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one is CN1CCCCOc2cccc(Cl)c2C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](N)C4)cc1n3n2.
What is the InChIKey of (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
The InChIKey is OUKBFDYSHINXDA-RXVVDRJESA-N. The full InChI is InChI=1S/C27H34ClN7O2/c1-32-11-4-5-14-37-22-9-6-7-19(28)26(22)27(36)34-12-3-2-8-21(34)20-15-24-30-23(16-25(32)35(24)31-20)33-13-10-18(29)17-33/h6-7,9,15-16,18,21H,2-5,8,10-14,17,29H2,1H3/t18-,21-/m0/s1.
What are the key properties of (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one?
(2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one has a molecular weight of 524.07 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-23-[(3S)-3-aminopyrrolidin-1-yl]-10-chloro-20-methyl-15-oxa-7,20,24,26,27-pentazapentacyclo[23.2.1.02,7.09,14.021,26]octacosa-1(27),9(14),10,12,21,23,25(28)-heptaen-8-one is sourced from PubChem (CID 154963398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).