(19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C31H40N6O4 — CID 57054922

IUPAC(19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/CCC(N)(CCCN)CCCCN
InChIInChI=1S/C31H40N6O4/c1-2-31(40)24-16-26-27-22(18-37(26)28(38)23(24)19-41-29(31)39)21(20-8-3-4-9-25(20)36-27)17-35-15-12-30(34,11-7-14-33)10-5-6-13-32/h3-4,8-9,16-17,40H,2,5-7,10-15,18-19,32-34H2,1H3/b35-17+/t30?,31-/m0/s1
InChIKeyZJCBFFSLSIMYDJ-HSEDOPMLSA-N
MW560.70 g/mol
LogP2.45
Rot. Bonds12

About (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 57054922) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

Compound Name(19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
PubChem CID57054922
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name(19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/CCC(N)(CCCN)CCCCN
InChIInChI=1S/C31H40N6O4/c1-2-31(40)24-16-26-27-22(18-37(26)28(38)23(24)19-41-29(31)39)21(20-8-3-4-9-25(20)36-27)17-35-15-12-30(34,11-7-14-33)10-5-6-13-32/h3-4,8-9,16-17,40H,2,5-7,10-15,18-19,32-34H2,1H3/b35-17+/t30?,31-/m0/s1
InChIKeyZJCBFFSLSIMYDJ-HSEDOPMLSA-N
XLogP2.45
TPSA171.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione with MolForge

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Related Compounds

(19S)-19-ethyl-10-[(E)-hydrazinylidenemethyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916820
19-ethyl-19-hydroxy-10-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 21133828
(19S)-19-ethyl-19-hydroxy-10-[(E)-(phenylhydrazinylidene)methyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 15916826
(19S)-10-[(E)-cyclooctyloxyiminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 53250764
10-(2,2-dibromoethenyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10697544
(19S)-19-ethyl-19-hydroxy-10-[(4-methoxyphenyl)iminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10412925
(19S)-10-[[4-[(4-aminophenyl)disulfanyl]phenyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 11376964
(19S)-19-ethyl-19-hydroxy-10-[(E)-(4-phenylphenyl)methoxyiminomethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 11827810
(19S)-19-ethyl-19-hydroxy-10-(2-nitroethenyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 70149534
(19S)-10-(cyclooctylmethoxyiminomethyl)-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 57201186
(19S)-19-ethyl-10-[(E)-4-[ethyl(methyl)amino]but-1-enyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408290
(19S)-19-ethyl-10-[(E)-4-(ethylamino)but-1-enyl]-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 171408306

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The IUPAC name of (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 57054922) is (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.
What is the SMILES notation for (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The canonical SMILES for (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/CCC(N)(CCCN)CCCCN.
What is the InChIKey of (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
The InChIKey is ZJCBFFSLSIMYDJ-HSEDOPMLSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-2-31(40)24-16-26-27-22(18-37(26)28(38)23(24)19-41-29(31)39)21(20-8-3-4-9-25(20)36-27)17-35-15-12-30(34,11-7-14-33)10-5-6-13-32/h3-4,8-9,16-17,40H,2,5-7,10-15,18-19,32-34H2,1H3/b35-17+/t30?,31-/m0/s1.
What are the key properties of (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?
(19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 560.70 g/mol, XLogP of 2.45, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-[[3,7-diamino-3-(3-aminopropyl)heptyl]iminomethyl]-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 57054922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).