(2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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

C31H28N4O5 — CID 162654441

IUPAC(2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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
SMILESCO[C@H]1[C@@H](N2CC[C@@H](O)C2=O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C31H28N4O5/c1-31-28(39-2)20(33-12-11-21(36)30(33)38)13-22(40-31)34-18-9-5-3-7-15(18)24-25-17(14-32-29(25)37)23-16-8-4-6-10-19(16)35(31)27(23)26(24)34/h3-10,20-22,28,36H,11-14H2,1-2H3,(H,32,37)/t20-,21+,22-,28-,31+/m0/s1
InChIKeyYBWJBUYRRHZVFX-VDYOCSOSSA-N
MW536.59 g/mol
LogP3.73
Rot. Bonds2

About (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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

(2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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 (PubChem CID 162654441) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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.

Molecular Properties

Compound Name(2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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
PubChem CID162654441
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name(2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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
SMILESCO[C@H]1[C@@H](N2CC[C@@H](O)C2=O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C31H28N4O5/c1-31-28(39-2)20(33-12-11-21(36)30(33)38)13-22(40-31)34-18-9-5-3-7-15(18)24-25-17(14-32-29(25)37)23-16-8-4-6-10-19(16)35(31)27(23)26(24)34/h3-10,20-22,28,36H,11-14H2,1-2H3,(H,32,37)/t20-,21+,22-,28-,31+/m0/s1
InChIKeyYBWJBUYRRHZVFX-VDYOCSOSSA-N
XLogP3.73
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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?
The IUPAC name of (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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 (CID 162654441) is (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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.
What is the SMILES notation for (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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?
The canonical SMILES for (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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 is CO[C@H]1[C@@H](N2CC[C@@H](O)C2=O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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?
The InChIKey is YBWJBUYRRHZVFX-VDYOCSOSSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-31-28(39-2)20(33-12-11-21(36)30(33)38)13-22(40-31)34-18-9-5-3-7-15(18)24-25-17(14-32-29(25)37)23-16-8-4-6-10-19(16)35(31)27(23)26(24)34/h3-10,20-22,28,36H,11-14H2,1-2H3,(H,32,37)/t20-,21+,22-,28-,31+/m0/s1.
What are the key properties of (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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?
(2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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 has a molecular weight of 536.59 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6S)-4-[(3R)-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methoxy-2-methyl-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 is sourced from PubChem (CID 162654441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).