2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride

C27H30ClN5O5 — CID 45262539

IUPAC2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)C(N)CC(C)C.Cl
InChIInChI=1S/C27H29N5O5.ClH/c1-4-27(36)19-10-22-23-17(12-32(22)25(34)18(19)13-37-26(27)35)16(15-7-5-6-8-21(15)30-23)11-29-31-24(33)20(28)9-14(2)3;/h5-8,10-11,14,20,36H,4,9,12-13,28H2,1-3H3,(H,31,33);1H/b29-11+;/t20?,27-;/m0./s1
InChIKeyUMMXWRQDMFFTIQ-VRJNDNTPSA-N
MW540.02 g/mol
LogP2.32
Rot. Bonds6

About 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride

2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride (PubChem CID 45262539) has the molecular formula C27H30ClN5O5 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride
PubChem CID45262539
Molecular FormulaC27H30ClN5O5
Molecular Weight540.02 g/mol
Exact Mass539.19
IUPAC Name2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)C(N)CC(C)C.Cl
InChIInChI=1S/C27H29N5O5.ClH/c1-4-27(36)19-10-22-23-17(12-32(22)25(34)18(19)13-37-26(27)35)16(15-7-5-6-8-21(15)30-23)11-29-31-24(33)20(28)9-14(2)3;/h5-8,10-11,14,20,36H,4,9,12-13,28H2,1-3H3,(H,31,33);1H/b29-11+;/t20?,27-;/m0./s1
InChIKeyUMMXWRQDMFFTIQ-VRJNDNTPSA-N
XLogP2.32
TPSA148.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-3-(4-hydroxyphenyl)propanamide;hydrochloride
CID 45265318
(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
(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
N-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 3692856
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
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-(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)-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
(19S)-19-ethyl-19-hydroxy-10-propanoyl-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 15406058
(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride?
The IUPAC name of 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride (CID 45262539) is 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride?
The canonical SMILES for 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)C(N)CC(C)C.Cl.
What is the InChIKey of 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride?
The InChIKey is UMMXWRQDMFFTIQ-VRJNDNTPSA-N. The full InChI is InChI=1S/C27H29N5O5.ClH/c1-4-27(36)19-10-22-23-17(12-32(22)25(34)18(19)13-37-26(27)35)16(15-7-5-6-8-21(15)30-23)11-29-31-24(33)20(28)9-14(2)3;/h5-8,10-11,14,20,36H,4,9,12-13,28H2,1-3H3,(H,31,33);1H/b29-11+;/t20?,27-;/m0./s1.
What are the key properties of 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride?
2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride has a molecular weight of 540.02 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(E)-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylideneamino]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 45262539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).