[4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate

C55H69N7O18 — CID 160575560

IUPAC[4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate
SMILESCC(CC(=O)[C@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)NC(C)C(=O)CC(CC(N)=O)C(=O)Cc1ccc(COC(=O)N2CC(C)(C)c3ccc(NC(=O)c4cccnc4NCc4ccncc4)cc32)cc1
InChIInChI=1S/C55H69N7O18/c1-28(18-40(67)44(70)47(73)49(41(68)24-63)80-53-48(74)46(72)45(71)42(25-64)79-53)51(75)60-29(2)38(65)20-33(21-43(56)69)39(66)19-30-7-9-32(10-8-30)26-78-54(77)62-27-55(3,4)36-12-11-34(22-37(36)62)61-52(76)35-6-5-15-58-50(35)59-23-31-13-16-57-17-14-31/h5-17,22,28-29,33,41-42,44-49,53,63-64,68,70-74H,18-21,23-27H2,1-4H3,(H2,56,69)(H,58,59)(H,60,75)(H,61,76)/t28?,29?,33?,41-,42-,44+,45+,46+,47+,48-,49+,53+/m1/s1
InChIKeyKKORFHOURCRHOW-GIOIEDICSA-N
MW1116.19 g/mol
LogP-0.30
Rot. Bonds27

About [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate

[4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate (PubChem CID 160575560) has the molecular formula C55H69N7O18 and a molecular weight of 1116.19 g/mol. Its IUPAC name is [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate.

Molecular Properties

Compound Name[4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate
PubChem CID160575560
Molecular FormulaC55H69N7O18
Molecular Weight1116.19 g/mol
Exact Mass1115.47
IUPAC Name[4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate
SMILESCC(CC(=O)[C@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)NC(C)C(=O)CC(CC(N)=O)C(=O)Cc1ccc(COC(=O)N2CC(C)(C)c3ccc(NC(=O)c4cccnc4NCc4ccncc4)cc32)cc1
InChIInChI=1S/C55H69N7O18/c1-28(18-40(67)44(70)47(73)49(41(68)24-63)80-53-48(74)46(72)45(71)42(25-64)79-53)51(75)60-29(2)38(65)20-33(21-43(56)69)39(66)19-30-7-9-32(10-8-30)26-78-54(77)62-27-55(3,4)36-12-11-34(22-37(36)62)61-52(76)35-6-5-15-58-50(35)59-23-31-13-16-57-17-14-31/h5-17,22,28-29,33,41-42,44-49,53,63-64,68,70-74H,18-21,23-27H2,1-4H3,(H2,56,69)(H,58,59)(H,60,75)(H,61,76)/t28?,29?,33?,41-,42-,44+,45+,46+,47+,48-,49+,53+/m1/s1
InChIKeyKKORFHOURCRHOW-GIOIEDICSA-N
XLogP-0.30
TPSA400.15 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001116.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Analyze [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?
The IUPAC name of [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate (CID 160575560) is [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate.
What is the SMILES notation for [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?
The canonical SMILES for [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate is CC(CC(=O)[C@H](O)[C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C(=O)NC(C)C(=O)CC(CC(N)=O)C(=O)Cc1ccc(COC(=O)N2CC(C)(C)c3ccc(NC(=O)c4cccnc4NCc4ccncc4)cc32)cc1.
What is the InChIKey of [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?
The InChIKey is KKORFHOURCRHOW-GIOIEDICSA-N. The full InChI is InChI=1S/C55H69N7O18/c1-28(18-40(67)44(70)47(73)49(41(68)24-63)80-53-48(74)46(72)45(71)42(25-64)79-53)51(75)60-29(2)38(65)20-33(21-43(56)69)39(66)19-30-7-9-32(10-8-30)26-78-54(77)62-27-55(3,4)36-12-11-34(22-37(36)62)61-52(76)35-6-5-15-58-50(35)59-23-31-13-16-57-17-14-31/h5-17,22,28-29,33,41-42,44-49,53,63-64,68,70-74H,18-21,23-27H2,1-4H3,(H2,56,69)(H,58,59)(H,60,75)(H,61,76)/t28?,29?,33?,41-,42-,44+,45+,46+,47+,48-,49+,53+/m1/s1.
What are the key properties of [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate?
[4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate has a molecular weight of 1116.19 g/mol, XLogP of -0.30, 27 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-amino-2-oxoethyl)-2,5-dioxo-6-[[(5R,6S,7S,8R)-5,6,8,9-tetrahydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoyl]amino]heptyl]phenyl]methyl 3,3-dimethyl-6-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]-2H-indole-1-carboxylate is sourced from PubChem (CID 160575560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).