(2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide

C27H27N3O5 — CID 40826678

IUPAC(2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide
SMILESCCCCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13
InChIInChI=1S/C27H27N3O5/c1-5-6-12-29-26(31)15(2)35-16-7-9-20-19(14-16)17-11-13-28-23-18-8-10-21(33-3)25(34-4)22(18)27(32)30(20)24(17)23/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,31)/t15-/m1/s1
InChIKeyZHPVTSKZTUDGDM-OAHLLOKOSA-N
MW473.53 g/mol
LogP4.29
Rot. Bonds8

About (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide

(2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide (PubChem CID 40826678) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide
PubChem CID40826678
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide
SMILESCCCCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13
InChIInChI=1S/C27H27N3O5/c1-5-6-12-29-26(31)15(2)35-16-7-9-20-19(14-16)17-11-13-28-23-18-8-10-21(33-3)25(34-4)22(18)27(32)30(20)24(17)23/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,31)/t15-/m1/s1
InChIKeyZHPVTSKZTUDGDM-OAHLLOKOSA-N
XLogP4.29
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide with MolForge

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Related Compounds

(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-propan-2-yloxypropyl)propanamide
CID 40826661
(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-propan-2-yloxypropyl)propanamide
CID 40826660
(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-phenylpropyl)propanamide
CID 95374480
(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 95374530
ethyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate
CID 40826733
(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(pyridin-4-ylmethyl)propanamide
CID 40826677
(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
CID 95374515
methyl (2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanoate
CID 40826715
(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-[(3-methoxyphenyl)methyl]propanamide
CID 95374535
(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3,4-dimethoxyphenyl)propanamide
CID 95374540
(2R)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(4-propan-2-ylphenyl)propanamide
CID 95374544
(2S)-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]-N-(3-methoxyphenyl)propanamide
CID 40826636

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide?
The IUPAC name of (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide (CID 40826678) is (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide is CCCCNC(=O)[C@@H](C)Oc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13.
What is the InChIKey of (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide?
The InChIKey is ZHPVTSKZTUDGDM-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-5-6-12-29-26(31)15(2)35-16-7-9-20-19(14-16)17-11-13-28-23-18-8-10-21(33-3)25(34-4)22(18)27(32)30(20)24(17)23/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,31)/t15-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide?
(2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide has a molecular weight of 473.53 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(16,17-dimethoxy-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13(18),14,16-nonaen-5-yl)oxy]propanamide is sourced from PubChem (CID 40826678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).