(2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane

C28H36N2O10 — CID 159172541

About (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane

(2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane (PubChem CID 159172541) has the molecular formula C28H36N2O10 and a molecular weight of 560.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane
• PubChem CID: 159172541
• Molecular Formula: C28H36N2O10
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.24
• IUPAC Name: (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane
• SMILES: C.CC(=O)O[C@@H](C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O
• InChI: InChI=1S/C27H32N2O10.CH4/c1-13(37-14(2)30)24(33)28-16(25(34)35)12-20(32)38-18-7-9-27(36)19-11-15-5-6-17(31)22-21(15)26(27,23(18)39-22)8-4-10-29(19)3;/h5-7,13,16,19,23,31,36H,4,8-12H2,1-3H3,(H,28,33)(H,34,35);1H4/t13-,16-,19+,23-,26-,27+;/m0./s1
• InChIKey: KLWHIWYEZGQJQQ-QPUOUBDOSA-N
• XLogP: 1.15
• TPSA: 171.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane?

The IUPAC name of (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane (CID 159172541) is (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane?

The canonical SMILES for (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane is C.CC(=O)O[C@@H](C)C(=O)N[C@@H](CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCCN3C)[C@H]1O5)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane?

The InChIKey is KLWHIWYEZGQJQQ-QPUOUBDOSA-N. The full InChI is InChI=1S/C27H32N2O10.CH4/c1-13(37-14(2)30)24(33)28-16(25(34)35)12-20(32)38-18-7-9-27(36)19-11-15-5-6-17(31)22-21(15)26(27,23(18)39-22)8-4-10-29(19)3;/h5-7,13,16,19,23,31,36H,4,8-12H2,1-3H3,(H,28,33)(H,34,35);1H4/t13-,16-,19+,23-,26-,27+;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane?

(2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane has a molecular weight of 560.60 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetyloxypropanoyl]amino]-4-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoic acid;methane is sourced from PubChem (CID 159172541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).