(2S)-2-[[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]amino]-4-methylpentanoic acid

C29H40N2O6 — CID 90255675

IUPAC(2S)-2-[[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]amino]-4-methylpentanoic acid
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)C3
InChIInChI=1S/C29H40N2O6/c1-17(2)10-23(27(34)35)30-26(33)12-20-14-29(36)25-11-19-6-7-21(37-3)13-22(19)28(29,15-24(20)32)8-9-31(25)16-18-4-5-18/h6-7,13,17-18,20,23,25,36H,4-5,8-12,14-16H2,1-3H3,(H,30,33)(H,34,35)/t20-,23-,25+,28+,29+/m0/s1
InChIKeyOHBDBHKHWGIYHJ-RYNDHBPFSA-N
MW512.65 g/mol
LogP2.69
Rot. Bonds9

About (2S)-2-[[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]amino]-4-methylpentanoic acid

(2S)-2-[[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]amino]-4-methylpentanoic acid (PubChem CID 90255675) has the molecular formula C29H40N2O6 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-2-[[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]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[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]amino]-4-methylpentanoic acid
PubChem CID90255675
Molecular FormulaC29H40N2O6
Molecular Weight512.65 g/mol
Exact Mass512.29
IUPAC Name(2S)-2-[[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]amino]-4-methylpentanoic acid
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)C3
InChIInChI=1S/C29H40N2O6/c1-17(2)10-23(27(34)35)30-26(33)12-20-14-29(36)25-11-19-6-7-21(37-3)13-22(19)28(29,15-24(20)32)8-9-31(25)16-18-4-5-18/h6-7,13,17-18,20,23,25,36H,4-5,8-12,14-16H2,1-3H3,(H,30,33)(H,34,35)/t20-,23-,25+,28+,29+/m0/s1
InChIKeyOHBDBHKHWGIYHJ-RYNDHBPFSA-N
XLogP2.69
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[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]amino]-4-methylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[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]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[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]amino]-4-methylpentanoic acid (CID 90255675) is (2S)-2-[[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]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[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]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[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]amino]-4-methylpentanoic acid is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)C[C@H](CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)C3.
What is the InChIKey of (2S)-2-[[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]amino]-4-methylpentanoic acid?
The InChIKey is OHBDBHKHWGIYHJ-RYNDHBPFSA-N. The full InChI is InChI=1S/C29H40N2O6/c1-17(2)10-23(27(34)35)30-26(33)12-20-14-29(36)25-11-19-6-7-21(37-3)13-22(19)28(29,15-24(20)32)8-9-31(25)16-18-4-5-18/h6-7,13,17-18,20,23,25,36H,4-5,8-12,14-16H2,1-3H3,(H,30,33)(H,34,35)/t20-,23-,25+,28+,29+/m0/s1.
What are the key properties of (2S)-2-[[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]amino]-4-methylpentanoic acid?
(2S)-2-[[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]amino]-4-methylpentanoic acid has a molecular weight of 512.65 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[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]amino]-4-methylpentanoic acid is sourced from PubChem (CID 90255675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).