4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

C35H65N5O7 — CID 166149660

IUPAC4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)NC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1
InChIInChI=1S/C35H65N5O7/c1-23(2)36-33(43)40-15-13-39(14-16-40)21-28-22-45-32(42)34(6,7)30(41)26(5)31(35(8,44-12)19-24(3)20-38(28)11)47-29-18-27(37(9)10)17-25(4)46-29/h23-29,31H,13-22H2,1-12H3,(H,36,43)/t24-,25-,26+,27+,28+,29+,31-,35-/m1/s1
InChIKeyQXOXURUBTCAOGS-ZMIQGPKHSA-N
MW667.93 g/mol
LogP3.08
Rot. Bonds7

About 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 166149660) has the molecular formula C35H65N5O7 and a molecular weight of 667.93 g/mol. Its IUPAC name is 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID166149660
Molecular FormulaC35H65N5O7
Molecular Weight667.93 g/mol
Exact Mass667.49
IUPAC Name4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)NC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1
InChIInChI=1S/C35H65N5O7/c1-23(2)36-33(43)40-15-13-39(14-16-40)21-28-22-45-32(42)34(6,7)30(41)26(5)31(35(8,44-12)19-24(3)20-38(28)11)47-29-18-27(37(9)10)17-25(4)46-29/h23-29,31H,13-22H2,1-12H3,(H,36,43)/t24-,25-,26+,27+,28+,29+,31-,35-/m1/s1
InChIKeyQXOXURUBTCAOGS-ZMIQGPKHSA-N
XLogP3.08
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.93
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 166149660) is 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is CO[C@]1(C)C[C@@H](C)CN(C)[C@@H](CN2CCN(C(=O)NC(C)C)CC2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@H]1C[C@@H](N(C)C)C[C@@H](C)O1.
What is the InChIKey of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is QXOXURUBTCAOGS-ZMIQGPKHSA-N. The full InChI is InChI=1S/C35H65N5O7/c1-23(2)36-33(43)40-15-13-39(14-16-40)21-28-22-45-32(42)34(6,7)30(41)26(5)31(35(8,44-12)19-24(3)20-38(28)11)47-29-18-27(37(9)10)17-25(4)46-29/h23-29,31H,13-22H2,1-12H3,(H,36,43)/t24-,25-,26+,27+,28+,29+,31-,35-/m1/s1.
What are the key properties of 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 667.93 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,6R,8R,9R,10R)-9-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-11,13-dioxo-1-oxa-4-azacyclotridec-3-yl]methyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 166149660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).