(2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one

C32H33N5O4 — CID 68545543

IUPAC(2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one
SMILESCN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.O=C1CCCN1
InChIInChI=1S/C28H26N4O3.C4H7NO/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31;6-4-2-1-3-5-4/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33);1-3H2,(H,5,6)/t17-,20-,26-,28+;/m0./s1
InChIKeyVLIFKAOGRBEACR-VWWUSIMPSA-N
MW551.65 g/mol
LogP4.25
Rot. Bonds2

About (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one

(2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one (PubChem CID 68545543) has the molecular formula C32H33N5O4 and a molecular weight of 551.65 g/mol. Its IUPAC name is (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one.

Molecular Properties

Compound Name(2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one
PubChem CID68545543
Molecular FormulaC32H33N5O4
Molecular Weight551.65 g/mol
Exact Mass551.25
IUPAC Name(2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one
SMILESCN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.O=C1CCCN1
InChIInChI=1S/C28H26N4O3.C4H7NO/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31;6-4-2-1-3-5-4/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33);1-3H2,(H,5,6)/t17-,20-,26-,28+;/m0./s1
InChIKeyVLIFKAOGRBEACR-VWWUSIMPSA-N
XLogP4.25
TPSA98.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one?
The IUPAC name of (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one (CID 68545543) is (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one.
What is the SMILES notation for (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one?
The canonical SMILES for (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one is CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.O=C1CCCN1.
What is the InChIKey of (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one?
The InChIKey is VLIFKAOGRBEACR-VWWUSIMPSA-N. The full InChI is InChI=1S/C28H26N4O3.C4H7NO/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31;6-4-2-1-3-5-4/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33);1-3H2,(H,5,6)/t17-,20-,26-,28+;/m0./s1.
What are the key properties of (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one?
(2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one has a molecular weight of 551.65 g/mol, XLogP of 4.25, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6S)-3-methoxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one;pyrrolidin-2-one is sourced from PubChem (CID 68545543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).