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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

C30H27N3O5 — CID 155036415

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[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
SMILESCC(C)N(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O)C(=O)c1ccccc1
InChIInChI=1S/C30H27N3O5/c1-17(2)32(28(35)18-8-4-3-5-9-18)13-12-19-20-10-6-7-11-24(20)31-26-22(19)15-33-25(26)14-21-23(29(33)36)16-38-30(37)27(21)34/h3-11,14,17,27,34H,12-13,15-16H2,1-2H3/t27-/m0/s1
InChIKeyLDPFXFZFRIKCQE-MHZLTWQESA-N
MW509.56 g/mol
LogP3.61
Rot. Bonds5

About 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

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 (PubChem CID 155036415) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID155036415
Molecular FormulaC30H27N3O5
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC NameN-[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
SMILESCC(C)N(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O)C(=O)c1ccccc1
InChIInChI=1S/C30H27N3O5/c1-17(2)32(28(35)18-8-4-3-5-9-18)13-12-19-20-10-6-7-11-24(20)31-26-22(19)15-33-25(26)14-21-23(29(33)36)16-38-30(37)27(21)34/h3-11,14,17,27,34H,12-13,15-16H2,1-2H3/t27-/m0/s1
InChIKeyLDPFXFZFRIKCQE-MHZLTWQESA-N
XLogP3.61
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@H]3O)C(=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LDPFXFZFRIKCQE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27N3O5/c1-17(2)32(28(35)18-8-4-3-5-9-18)13-12-19-20-10-6-7-11-24(20)31-26-22(19)15-33-25(26)14-21-23(29(33)36)16-38-30(37)27(21)34/h3-11,14,17,27,34H,12-13,15-16H2,1-2H3/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155036415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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