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

C30H28ClN5O6 — CID 45265318

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]-3-(4-hydroxyphenyl)propanamide;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]-3-(4-hydroxyphenyl)propanamide;hydrochloride (PubChem CID 45265318) has the molecular formula C30H28ClN5O6 and a molecular weight of 590.04 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]-3-(4-hydroxyphenyl)propanamide;hydrochloride.

Molecular Properties

• Compound Name: 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
• PubChem CID: 45265318
• Molecular Formula: C30H28ClN5O6
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.17
• IUPAC Name: 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
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)C(N)Cc1ccc(O)cc1.Cl
• InChI: InChI=1S/C30H27N5O6.ClH/c1-2-30(40)22-12-25-26-20(14-35(25)28(38)21(22)15-41-29(30)39)19(18-5-3-4-6-24(18)33-26)13-32-34-27(37)23(31)11-16-7-9-17(36)10-8-16;/h3-10,12-13,23,36,40H,2,11,14-15,31H2,1H3,(H,34,37);1H/b32-13+;/t23?,30-;/m0./s1
• InChIKey: HOOGAPKFLLRCDE-ISAMWWPSSA-N
• XLogP: 2.23
• TPSA: 169.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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]-3-(4-hydroxyphenyl)propanamide;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]-3-(4-hydroxyphenyl)propanamide;hydrochloride (CID 45265318) 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]-3-(4-hydroxyphenyl)propanamide;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]-3-(4-hydroxyphenyl)propanamide;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]-3-(4-hydroxyphenyl)propanamide;hydrochloride is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/NC(=O)C(N)Cc1ccc(O)cc1.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]-3-(4-hydroxyphenyl)propanamide;hydrochloride?

The InChIKey is HOOGAPKFLLRCDE-ISAMWWPSSA-N. The full InChI is InChI=1S/C30H27N5O6.ClH/c1-2-30(40)22-12-25-26-20(14-35(25)28(38)21(22)15-41-29(30)39)19(18-5-3-4-6-24(18)33-26)13-32-34-27(37)23(31)11-16-7-9-17(36)10-8-16;/h3-10,12-13,23,36,40H,2,11,14-15,31H2,1H3,(H,34,37);1H/b32-13+;/t23?,30-;/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]-3-(4-hydroxyphenyl)propanamide;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]-3-(4-hydroxyphenyl)propanamide;hydrochloride has a molecular weight of 590.04 g/mol, XLogP of 2.23, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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]-3-(4-hydroxyphenyl)propanamide;hydrochloride is sourced from PubChem (CID 45265318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).