(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

C38H46ClN5O9S — CID 145163632

IUPAC(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CCC(O)SCC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c2ncccc12
InChIInChI=1S/C24H31ClN2O6S.C14H15N3O3/c1-15-6-4-5-9-24(31)13-17(33-23(30)26-24)14-34-21(29)8-7-20(28)27(2)18-11-16(10-15)12-19(32-3)22(18)25;1-8(14(19)20)17(2)13(18)10-5-6-11(15)12-9(10)4-3-7-16-12/h4-6,11-12,17,21,29,31H,7-10,13-14H2,1-3H3,(H,26,30);3-8H,15H2,1-2H3,(H,19,20)/b5-4+,15-6+;/t17?,21?,24-;8-/m10/s1
InChIKeyJXPUDYCIPHOCCR-LUTRSJHMSA-N
MW784.33 g/mol
LogP5.14
Rot. Bonds4

About (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione

(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (PubChem CID 145163632) has the molecular formula C38H46ClN5O9S and a molecular weight of 784.33 g/mol. Its IUPAC name is (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.

Molecular Properties

Compound Name(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
PubChem CID145163632
Molecular FormulaC38H46ClN5O9S
Molecular Weight784.33 g/mol
Exact Mass783.27
IUPAC Name(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CCC(O)SCC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c2ncccc12
InChIInChI=1S/C24H31ClN2O6S.C14H15N3O3/c1-15-6-4-5-9-24(31)13-17(33-23(30)26-24)14-34-21(29)8-7-20(28)27(2)18-11-16(10-15)12-19(32-3)22(18)25;1-8(14(19)20)17(2)13(18)10-5-6-11(15)12-9(10)4-3-7-16-12/h4-6,11-12,17,21,29,31H,7-10,13-14H2,1-3H3,(H,26,30);3-8H,15H2,1-2H3,(H,19,20)/b5-4+,15-6+;/t17?,21?,24-;8-/m10/s1
InChIKeyJXPUDYCIPHOCCR-LUTRSJHMSA-N
XLogP5.14
TPSA204.85 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.33
LogP ≤ 55.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The IUPAC name of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione (CID 145163632) is (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione.
What is the SMILES notation for (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The canonical SMILES for (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is COc1cc2cc(c1Cl)N(C)C(=O)CCC(O)SCC1C[C@](O)(C/C=C/C=C(\C)C2)NC(=O)O1.C[C@@H](C(=O)O)N(C)C(=O)c1ccc(N)c2ncccc12.
What is the InChIKey of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
The InChIKey is JXPUDYCIPHOCCR-LUTRSJHMSA-N. The full InChI is InChI=1S/C24H31ClN2O6S.C14H15N3O3/c1-15-6-4-5-9-24(31)13-17(33-23(30)26-24)14-34-21(29)8-7-20(28)27(2)18-11-16(10-15)12-19(32-3)22(18)25;1-8(14(19)20)17(2)13(18)10-5-6-11(15)12-9(10)4-3-7-16-12/h4-6,11-12,17,21,29,31H,7-10,13-14H2,1-3H3,(H,26,30);3-8H,15H2,1-2H3,(H,19,20)/b5-4+,15-6+;/t17?,21?,24-;8-/m10/s1.
What are the key properties of (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione?
(2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione has a molecular weight of 784.33 g/mol, XLogP of 5.14, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-aminoquinoline-5-carbonyl)-methylamino]propanoic acid;(3E,5E,8R)-21-chloro-8,15-dihydroxy-22-methoxy-3,19-dimethyl-11-oxa-14-thia-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,20,22-pentaene-10,18-dione is sourced from PubChem (CID 145163632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).