5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C45H55N5O12 — CID 70684472

IUPAC5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C38H38N4O7.C7H17NO5/c43-33(40-20-38-17-22-8-23(18-38)10-24(9-22)19-38)30-16-31-25(6-7-39-31)15-29(30)34(44)42-32(11-21-4-2-1-3-5-21)35(45)41-28-13-26(36(46)47)12-27(14-28)37(48)49;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-7,12-16,22-24,32,39H,8-11,17-20H2,(H,40,43)(H,41,45)(H,42,44)(H,46,47)(H,48,49);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1
InChIKeyMAWKMHMGWVFQHP-CEGCGHHPSA-N
MW857.96 g/mol
LogP2.13
Rot. Bonds17

About 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 70684472) has the molecular formula C45H55N5O12 and a molecular weight of 857.96 g/mol. Its IUPAC name is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID70684472
Molecular FormulaC45H55N5O12
Molecular Weight857.96 g/mol
Exact Mass857.38
IUPAC Name5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIInChI=1S/C38H38N4O7.C7H17NO5/c43-33(40-20-38-17-22-8-23(18-38)10-24(9-22)19-38)30-16-31-25(6-7-39-31)15-29(30)34(44)42-32(11-21-4-2-1-3-5-21)35(45)41-28-13-26(36(46)47)12-27(14-28)37(48)49;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-7,12-16,22-24,32,39H,8-11,17-20H2,(H,40,43)(H,41,45)(H,42,44)(H,46,47)(H,48,49);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1
InChIKeyMAWKMHMGWVFQHP-CEGCGHHPSA-N
XLogP2.13
TPSA290.87 Ų
H-Bond Donors12
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.96
LogP ≤ 52.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 70684472) is 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc[nH]c3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is MAWKMHMGWVFQHP-CEGCGHHPSA-N. The full InChI is InChI=1S/C38H38N4O7.C7H17NO5/c43-33(40-20-38-17-22-8-23(18-38)10-24(9-22)19-38)30-16-31-25(6-7-39-31)15-29(30)34(44)42-32(11-21-4-2-1-3-5-21)35(45)41-28-13-26(36(46)47)12-27(14-28)37(48)49;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-7,12-16,22-24,32,39H,8-11,17-20H2,(H,40,43)(H,41,45)(H,42,44)(H,46,47)(H,48,49);4-13H,2-3H2,1H3/t22?,23?,24?,32-,38?;4-,5+,6+,7+/m00/s1.
What are the key properties of 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 857.96 g/mol, XLogP of 2.13, 17 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-[[6-(1-adamantylmethylcarbamoyl)-1H-indole-5-carbonyl]amino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 70684472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).