(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid

C28H36N2O6 — CID 77106752

IUPAC(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)C3
InChIInChI=1S/C28H36N2O6/c1-36-20-7-6-18-11-24-28(35)14-19(12-25(32)30-9-2-3-22(30)26(33)34)23(31)15-27(28,21(18)13-20)8-10-29(24)16-17-4-5-17/h6-7,13,17,19,22,24,35H,2-5,8-12,14-16H2,1H3,(H,33,34)/t19-,22-,24+,27+,28+/m0/s1
InChIKeyYGROLQWQPPNSSD-BWRUTCSNSA-N
MW496.60 g/mol
LogP2.15
Rot. Bonds6

About (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 77106752) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID77106752
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)C3
InChIInChI=1S/C28H36N2O6/c1-36-20-7-6-18-11-24-28(35)14-19(12-25(32)30-9-2-3-22(30)26(33)34)23(31)15-27(28,21(18)13-20)8-10-29(24)16-17-4-5-17/h6-7,13,17,19,22,24,35H,2-5,8-12,14-16H2,1H3,(H,33,34)/t19-,22-,24+,27+,28+/m0/s1
InChIKeyYGROLQWQPPNSSD-BWRUTCSNSA-N
XLogP2.15
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 77106752) is (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)C3.
What is the InChIKey of (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YGROLQWQPPNSSD-BWRUTCSNSA-N. The full InChI is InChI=1S/C28H36N2O6/c1-36-20-7-6-18-11-24-28(35)14-19(12-25(32)30-9-2-3-22(30)26(33)34)23(31)15-27(28,21(18)13-20)8-10-29(24)16-17-4-5-17/h6-7,13,17,19,22,24,35H,2-5,8-12,14-16H2,1H3,(H,33,34)/t19-,22-,24+,27+,28+/m0/s1.
What are the key properties of (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 496.60 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 77106752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).