(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide

C74H105FN8O15 — CID 167576322

IUPAC(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)C[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C74H105FN8O15/c1-12-40(5)55(70(94)79-63(41(6)13-2)60(88)35-53(39-85)69(93)81-66-46(11)98-72(96)65(43(8)15-4)82-73(97)74(37-54(74)32-45(10)75)83-67(91)44(9)31-59(66)87)36-58(86)57(29-30-62(77)90)78-68(92)52(38-84)34-61(89)64(42(7)14-3)80-71(95)56(76)33-47-21-23-49(24-22-47)51-27-25-50(26-28-51)48-19-17-16-18-20-48/h16-28,40-46,52-57,63-66,84-85H,12-15,29-39,76H2,1-11H3,(H2,77,90)(H,78,92)(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,91)/t40-,41-,42-,43-,44+,45?,46-,52-,53-,54?,55+,56+,57+,63-,64-,65-,66+,74?/m0/s1
InChIKeyZNWUZQFNTSWBGA-OKNMJWLPSA-N
MW1365.69 g/mol
LogP5.64
Rot. Bonds36

About (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide

(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide (PubChem CID 167576322) has the molecular formula C74H105FN8O15 and a molecular weight of 1365.69 g/mol. Its IUPAC name is (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide.

Molecular Properties

Compound Name(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
PubChem CID167576322
Molecular FormulaC74H105FN8O15
Molecular Weight1365.69 g/mol
Exact Mass1364.77
IUPAC Name(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)C[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C74H105FN8O15/c1-12-40(5)55(70(94)79-63(41(6)13-2)60(88)35-53(39-85)69(93)81-66-46(11)98-72(96)65(43(8)15-4)82-73(97)74(37-54(74)32-45(10)75)83-67(91)44(9)31-59(66)87)36-58(86)57(29-30-62(77)90)78-68(92)52(38-84)34-61(89)64(42(7)14-3)80-71(95)56(76)33-47-21-23-49(24-22-47)51-27-25-50(26-28-51)48-19-17-16-18-20-48/h16-28,40-46,52-57,63-66,84-85H,12-15,29-39,76H2,1-11H3,(H2,77,90)(H,78,92)(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,91)/t40-,41-,42-,43-,44+,45?,46-,52-,53-,54?,55+,56+,57+,63-,64-,65-,66+,74?/m0/s1
InChIKeyZNWUZQFNTSWBGA-OKNMJWLPSA-N
XLogP5.64
TPSA378.75 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds36
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001365.69
LogP ≤ 55.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Analyze (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide with MolForge

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Related Compounds

(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(2S,3R,6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-5-[[(2S,5S,6S)-2-(hydroxymethyl)-5-[[(2R)-2-[(4-isocyanophenyl)methyl]butanoyl]amino]-6-methyl-4-oxooctanoyl]amino]-4-oxooctanediamide
CID 167612703
(2R,5R)-5-[[(2R,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-6-(7,7-difluoroheptyl)-2-(2-fluoropropyl)-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide;(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-benzylbutanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6-hept-6-enyl-10-methyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide
CID 167661829
(2R,5R)-N-[(3S,4S,7S)-8-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-5-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(2S)-butan-2-yl]-4-oxooctanediamide;bis((2R,5R)-5-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-benzylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(3S,6S,9R,12R,13S)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-6-pentyl-1-oxa-4,7-diazacyclotridec-12-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide);methane
CID 159890446
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-2-(2-aminoethyl)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167195763
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2,2-difluoroethyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-naphthalen-2-ylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167196783
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2R,3R,6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-2-(2-morpholin-4-ylethyl)-5,8,12,15-tetraoxo-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167196562
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(6S,9R,10S,13S)-13-[(2S)-butan-2-yl]-6,10-dimethyl-5,8,12,15-tetraoxo-2-[2-(pentanoylamino)ethyl]-11-oxa-4,7,14-triazaspiro[2.12]pentadecan-9-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-4-phenylbutanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 167196454
(2R)-N-[(2R,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9R,12R,13S)-6-[3-(1-aminoethylideneamino)propyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7-diazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
CID 162201910
(2R,3S)-N-[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(4-aminobutyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-(4-phenylphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-(diaminomethylideneamino)butanoyl]amino]-3-methylpentanamide
CID 149360803
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-(2-aminoethyl)-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162651471
(2R,5S,6S)-5-[[(2R)-5-amino-2-(2-aminoethyl)-4-oxo-6-(4-phenylphenyl)hexanoyl]amino]-N-[(2R,5R)-5-[[(3S,6R)-1-amino-6-[[(4S,7S)-8-amino-7-(hydroxymethyl)-2-methyl-5,8-dioxooctan-4-yl]carbamoyl]-7-methyl-4-oxooctan-3-yl]carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]-2-(2-aminoethyl)-6-methyl-4-oxooctanamide
CID 157246910
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R,13S)-6-[4-(benzylamino)butyl]-3-[(2S)-butan-2-yl]-9,13-dimethyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 135142046

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
The IUPAC name of (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide (CID 167576322) is (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide.
What is the SMILES notation for (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
The canonical SMILES for (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide is CC[C@H](C)[C@H](NC(=O)[C@H](N)Cc1ccc(-c2ccc(-c3ccccc3)cc2)cc1)C(=O)C[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)C[C@@H](C(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@H]1C(=O)C[C@@H](C)C(=O)NC2(CC2CC(C)F)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
The InChIKey is ZNWUZQFNTSWBGA-OKNMJWLPSA-N. The full InChI is InChI=1S/C74H105FN8O15/c1-12-40(5)55(70(94)79-63(41(6)13-2)60(88)35-53(39-85)69(93)81-66-46(11)98-72(96)65(43(8)15-4)82-73(97)74(37-54(74)32-45(10)75)83-67(91)44(9)31-59(66)87)36-58(86)57(29-30-62(77)90)78-68(92)52(38-84)34-61(89)64(42(7)14-3)80-71(95)56(76)33-47-21-23-49(24-22-47)51-27-25-50(26-28-51)48-19-17-16-18-20-48/h16-28,40-46,52-57,63-66,84-85H,12-15,29-39,76H2,1-11H3,(H2,77,90)(H,78,92)(H,79,94)(H,80,95)(H,81,93)(H,82,97)(H,83,91)/t40-,41-,42-,43-,44+,45?,46-,52-,53-,54?,55+,56+,57+,63-,64-,65-,66+,74?/m0/s1.
What are the key properties of (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide?
(2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide has a molecular weight of 1365.69 g/mol, XLogP of 5.64, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-[[(2S,5S,6S)-5-[[(2R)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoyl]amino]-2-(hydroxymethyl)-6-methyl-4-oxooctanoyl]amino]-2-[(2S)-butan-2-yl]-N-[(3S,4S,7S)-8-[[(6R,9R,10S,13S)-13-[(2S)-butan-2-yl]-2-(2-fluoropropyl)-6,10-dimethyl-5,8,12,15-tetraoxo-11-oxa-4,14-diazaspiro[2.12]pentadecan-9-yl]amino]-7-(hydroxymethyl)-3-methyl-5,8-dioxooctan-4-yl]-4-oxooctanediamide is sourced from PubChem (CID 167576322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).