N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide

C29H25N3O6 — CID 170014180

IUPACN-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide
SMILESCOc1ccc2nc3c(c(CNC(=O)CCc4ccccc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@H]2O
InChIInChI=1S/C29H25N3O6/c1-37-17-8-9-23-18(11-17)20(13-30-25(33)10-7-16-5-3-2-4-6-16)21-14-32-24(26(21)31-23)12-19-22(28(32)35)15-38-29(36)27(19)34/h2-6,8-9,11-12,27,34H,7,10,13-15H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyIEUUAEOLRXLZJP-MHZLTWQESA-N
MW511.53 g/mol
LogP2.77
Rot. Bonds6

About N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide

N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide (PubChem CID 170014180) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide
PubChem CID170014180
Molecular FormulaC29H25N3O6
Molecular Weight511.53 g/mol
Exact Mass511.17
IUPAC NameN-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide
SMILESCOc1ccc2nc3c(c(CNC(=O)CCc4ccccc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@H]2O
InChIInChI=1S/C29H25N3O6/c1-37-17-8-9-23-18(11-17)20(13-30-25(33)10-7-16-5-3-2-4-6-16)21-14-32-24(26(21)31-23)12-19-22(28(32)35)15-38-29(36)27(19)34/h2-6,8-9,11-12,27,34H,7,10,13-15H2,1H3,(H,30,33)/t27-/m0/s1
InChIKeyIEUUAEOLRXLZJP-MHZLTWQESA-N
XLogP2.77
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide with MolForge

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Related Compounds

ethane;7-ethoxy-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 178093851
(10-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(9),5,7,10,15(20)-heptaen-7-yl) 2,2-dimethyl-4-[[2-(octanoylamino)acetyl]amino]butanoate
CID 146388811
7-chloro-10-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 144894516
N-[2-[(19S)-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]ethyl]-N-propan-2-ylbenzamide
CID 155036415
(19S)-7-amino-10-butyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 166138708
2-[[1-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetic acid
CID 170012939
2-amino-4-[5-[(10-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(9),5,7,10,15(20)-heptaen-7-yl)oxy]pentoxy]-5-methoxybenzoic acid;ethane
CID 145156581
2-[(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]acetohydrazide
CID 163276318
2-[(10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl)oxy]acetohydrazide;ethane;methanol
CID 163276336
N-[(10-ethyl-6-fluoro-19-hydroxy-7-methyl-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-8-yl)methyl]-2-hydroxyacetamide
CID 156842082
(20R)-10-(cyclopropanecarbonyl)-20-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione
CID 53361652
6-fluoro-19-hydroxy-7-methyl-10-[2-(methylamino)ethyl]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 170276811

Frequently Asked Questions

What is the IUPAC name of N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide?
The IUPAC name of N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide (CID 170014180) is N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide is COc1ccc2nc3c(c(CNC(=O)CCc4ccccc4)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@H]2O.
What is the InChIKey of N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide?
The InChIKey is IEUUAEOLRXLZJP-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25N3O6/c1-37-17-8-9-23-18(11-17)20(13-30-25(33)10-7-16-5-3-2-4-6-16)21-14-32-24(26(21)31-23)12-19-22(28(32)35)15-38-29(36)27(19)34/h2-6,8-9,11-12,27,34H,7,10,13-15H2,1H3,(H,30,33)/t27-/m0/s1.
What are the key properties of N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide?
N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide has a molecular weight of 511.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(19S)-19-hydroxy-7-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 170014180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).