(2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide

C117H146ClN21O41 — CID 135798142

About (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide

(2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide (PubChem CID 135798142) has the molecular formula C117H146ClN21O41 and a molecular weight of 2538.01 g/mol. Its IUPAC name is (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide
• PubChem CID: 135798142
• Molecular Formula: C117H146ClN21O41
• Molecular Weight: 2538.01 g/mol
• Exact Mass: 2535.97
• IUPAC Name: (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide
• SMILES: CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(O)cc2)[C@@H](C(N)=O)OC(=O)[C@@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C117H146ClN21O41/c1-51(2)44-73-103(163)124-52(3)99(159)138-89(63-28-41-76(150)70(118)46-63)115(175)179-96(98(122)158)90(139-105(165)75(47-79(121)151)128-100(160)62-24-37-68(149)38-25-62)114(174)137-85(58-18-31-65(146)32-19-58)110(170)127-72(15-11-43-120)101(161)130-82(54(5)143)108(168)135-88(60-22-35-67(148)36-23-60)113(173)136-87(59-20-33-66(147)34-21-59)112(172)131-81(53(4)142)107(167)129-74(45-56-12-8-7-9-13-56)104(164)126-71(14-10-42-119)102(162)133-86(111(171)132-83(55(6)144)109(169)134-84(57-16-29-64(145)30-17-57)106(166)123-48-80(152)125-73)61-26-39-69(40-27-61)176-117-97(94(156)92(154)78(50-141)178-117)180-116-95(157)93(155)91(153)77(49-140)177-116/h7-9,12-13,16-41,46,51-55,71-75,77-78,81-97,116-117,140-150,153-157H,10-11,14-15,42-45,47-50,119-120H2,1-6H3,(H2,121,151)(H2,122,158)(H,123,166)(H,124,163)(H,125,152)(H,126,164)(H,127,170)(H,128,160)(H,129,167)(H,130,161)(H,131,172)(H,132,171)(H,133,162)(H,134,169)(H,135,168)(H,136,173)(H,137,174)(H,138,159)(H,139,165)/t52-,53-,54-,55-,71-,72-,73+,74+,75+,77-,78-,81+,82-,83-,84-,85-,86+,87-,88+,89-,90+,91-,92-,93+,94+,95+,96+,97+,116-,117+/m1/s1
• InChIKey: RDBCGEOOQYRIOJ-ALZOKCRHSA-N
• XLogP: -8.49
• TPSA: 1019.82 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 43
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.01
LogP ≤ 5	-8.49
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide?

The IUPAC name of (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide (CID 135798142) is (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide.

What is the SMILES notation for (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide?

The canonical SMILES for (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)NC(=O)[C@@H](CCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@H](c2ccc(O)cc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc(O)cc2)[C@@H](C(N)=O)OC(=O)[C@@H](c2ccc(O)c(Cl)c2)NC(=O)[C@@H](C)NC1=O.

What is the InChIKey of (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide?

The InChIKey is RDBCGEOOQYRIOJ-ALZOKCRHSA-N. The full InChI is InChI=1S/C117H146ClN21O41/c1-51(2)44-73-103(163)124-52(3)99(159)138-89(63-28-41-76(150)70(118)46-63)115(175)179-96(98(122)158)90(139-105(165)75(47-79(121)151)128-100(160)62-24-37-68(149)38-25-62)114(174)137-85(58-18-31-65(146)32-19-58)110(170)127-72(15-11-43-120)101(161)130-82(54(5)143)108(168)135-88(60-22-35-67(148)36-23-60)113(173)136-87(59-20-33-66(147)34-21-59)112(172)131-81(53(4)142)107(167)129-74(45-56-12-8-7-9-13-56)104(164)126-71(14-10-42-119)102(162)133-86(111(171)132-83(55(6)144)109(169)134-84(57-16-29-64(145)30-17-57)106(166)123-48-80(152)125-73)61-26-39-69(40-27-61)176-117-97(94(156)92(154)78(50-141)178-117)180-116-95(157)93(155)91(153)77(49-140)177-116/h7-9,12-13,16-41,46,51-55,71-75,77-78,81-97,116-117,140-150,153-157H,10-11,14-15,42-45,47-50,119-120H2,1-6H3,(H2,121,151)(H2,122,158)(H,123,166)(H,124,163)(H,125,152)(H,126,164)(H,127,170)(H,128,160)(H,129,167)(H,130,161)(H,131,172)(H,132,171)(H,133,162)(H,134,169)(H,135,168)(H,136,173)(H,137,174)(H,138,159)(H,139,165)/t52-,53-,54-,55-,71-,72-,73+,74+,75+,77-,78-,81+,82-,83-,84-,85-,86+,87-,88+,89-,90+,91-,92-,93+,94+,95+,96+,97+,116-,117+/m1/s1.

What are the key properties of (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide?

(2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide has a molecular weight of 2538.01 g/mol, XLogP of -8.49, 32 rotatable bonds, 37 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R,6R,9S,15R,18R,21R,24R,27S,30S,33R,36S,39R,42R,45R,48S,49S)-24,42-bis(3-aminopropyl)-27-benzyl-49-carbamoyl-3-(3-chloro-4-hydroxyphenyl)-21-[4-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-18,30,39-tris[(1R)-1-hydroxyethyl]-15,33,36,45-tetrakis(4-hydroxyphenyl)-6-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]-2-[(4-hydroxybenzoyl)amino]butanediamide is sourced from PubChem (CID 135798142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).