(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

C28H35ClN8O3 — CID 154969900

IUPAC(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
SMILESCCN1CCN(C)c2cc(N3CC(N)C3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C28H35ClN8O3/c1-3-34-11-10-33(2)26-14-24(35-15-19(30)16-35)31-25-13-21(32-37(25)26)22-6-4-5-9-36(22)28(39)20-12-18(29)7-8-23(20)40-17-27(34)38/h7-8,12-14,19,22H,3-6,9-11,15-17,30H2,1-2H3/t22-/m0/s1
InChIKeyBSWYZURMYCYGHF-QFIPXVFZSA-N
MW567.09 g/mol
LogP2.57
Rot. Bonds2

About (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

(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 (PubChem CID 154969900) has the molecular formula C28H35ClN8O3 and a molecular weight of 567.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154969900
Molecular FormulaC28H35ClN8O3
Molecular Weight567.09 g/mol
Exact Mass566.25
IUPAC Name(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
SMILESCCN1CCN(C)c2cc(N3CC(N)C3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(Cl)ccc2OCC1=O
InChIInChI=1S/C28H35ClN8O3/c1-3-34-11-10-33(2)26-14-24(35-15-19(30)16-35)31-25-13-21(32-37(25)26)22-6-4-5-9-36(22)28(39)20-12-18(29)7-8-23(20)40-17-27(34)38/h7-8,12-14,19,22H,3-6,9-11,15-17,30H2,1-2H3/t22-/m0/s1
InChIKeyBSWYZURMYCYGHF-QFIPXVFZSA-N
XLogP2.57
TPSA112.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.09
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

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
(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-(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
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-(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
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
(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
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
11-fluoro-24-(3-hydroxyazetidin-1-yl)-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 154969797

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCN(C)c2cc(N3CC(N)C3)nc3cc(nn23)[C@@H]2CCCCN2C(=O)c2cc(Cl)ccc2OCC1=O.
What is the InChIKey of (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?
The InChIKey is BSWYZURMYCYGHF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35ClN8O3/c1-3-34-11-10-33(2)26-14-24(35-15-19(30)16-35)31-25-13-21(32-37(25)26)22-6-4-5-9-36(22)28(39)20-12-18(29)7-8-23(20)40-17-27(34)38/h7-8,12-14,19,22H,3-6,9-11,15-17,30H2,1-2H3/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 567.09 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154969900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).