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

C27H34N2O6 — CID 77106954

IUPAC(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C[C@@H]1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H34N2O6/c30-19-6-5-17-10-23-27(35)13-18(11-24(32)29-8-1-2-21(29)25(33)34)22(31)14-26(27,20(17)12-19)7-9-28(23)15-16-3-4-16/h5-6,12,16,18,21,23,30,35H,1-4,7-11,13-15H2,(H,33,34)/t18-,21-,23+,26+,27+/m0/s1
InChIKeyKPXSJJIDCFSOFD-IYEHQTAGSA-N
MW482.58 g/mol
LogP1.85
Rot. Bonds5

About (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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 77106954) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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 CID77106954
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name(2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C[C@@H]1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C27H34N2O6/c30-19-6-5-17-10-23-27(35)13-18(11-24(32)29-8-1-2-21(29)25(33)34)22(31)14-26(27,20(17)12-19)7-9-28(23)15-16-3-4-16/h5-6,12,16,18,21,23,30,35H,1-4,7-11,13-15H2,(H,33,34)/t18-,21-,23+,26+,27+/m0/s1
InChIKeyKPXSJJIDCFSOFD-IYEHQTAGSA-N
XLogP1.85
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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)-4,10-dihydroxy-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 77106954) is (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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)-4,10-dihydroxy-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 O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)C[C@@H]1CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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 KPXSJJIDCFSOFD-IYEHQTAGSA-N. The full InChI is InChI=1S/C27H34N2O6/c30-19-6-5-17-10-23-27(35)13-18(11-24(32)29-8-1-2-21(29)25(33)34)22(31)14-26(27,20(17)12-19)7-9-28(23)15-16-3-4-16/h5-6,12,16,18,21,23,30,35H,1-4,7-11,13-15H2,(H,33,34)/t18-,21-,23+,26+,27+/m0/s1.
What are the key properties of (2S)-1-[2-[(1R,9R,10S,12R)-17-(cyclopropylmethyl)-4,10-dihydroxy-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)-4,10-dihydroxy-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 482.58 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 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)-4,10-dihydroxy-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 77106954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).