3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide

C31H31N5O5 — CID 71572416

IUPAC3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide
SMILESCN(C)C[C@H]1CCn2cc(c3ccccc32)C2=C(C(=O)N(C(=O)CC(N)=O)C2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C31H31N5O5/c1-33(2)16-19-11-12-34-17-22(20-7-3-5-9-24(20)34)28-29(31(40)36(30(28)39)27(38)15-26(32)37)23-18-35(13-14-41-19)25-10-6-4-8-21(23)25/h3-10,17-19H,11-16H2,1-2H3,(H2,32,37)/t19-/m1/s1
InChIKeyKHRHSMHDDSEFKW-LJQANCHMSA-N
MW553.62 g/mol
LogP2.63
Rot. Bonds4

About 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide

3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide (PubChem CID 71572416) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide
PubChem CID71572416
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Name3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide
SMILESCN(C)C[C@H]1CCn2cc(c3ccccc32)C2=C(C(=O)N(C(=O)CC(N)=O)C2=O)c2cn(c3ccccc23)CCO1
InChIInChI=1S/C31H31N5O5/c1-33(2)16-19-11-12-34-17-22(20-7-3-5-9-24(20)34)28-29(31(40)36(30(28)39)27(38)15-26(32)37)23-18-35(13-14-41-19)25-10-6-4-8-21(23)25/h3-10,17-19H,11-16H2,1-2H3,(H2,32,37)/t19-/m1/s1
InChIKeyKHRHSMHDDSEFKW-LJQANCHMSA-N
XLogP2.63
TPSA119.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide?
The IUPAC name of 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide (CID 71572416) is 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide?
The canonical SMILES for 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide is CN(C)C[C@H]1CCn2cc(c3ccccc32)C2=C(C(=O)N(C(=O)CC(N)=O)C2=O)c2cn(c3ccccc23)CCO1.
What is the InChIKey of 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide?
The InChIKey is KHRHSMHDDSEFKW-LJQANCHMSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-33(2)16-19-11-12-34-17-22(20-7-3-5-9-24(20)34)28-29(31(40)36(30(28)39)27(38)15-26(32)37)23-18-35(13-14-41-19)25-10-6-4-8-21(23)25/h3-10,17-19H,11-16H2,1-2H3,(H2,32,37)/t19-/m1/s1.
What are the key properties of 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide?
3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide has a molecular weight of 553.62 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(18R)-18-[(dimethylamino)methyl]-3,5-dioxo-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaen-4-yl]-3-oxopropanamide is sourced from PubChem (CID 71572416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).