(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-(decanoylamino)butanediamide

C120H160ClN21O40 — CID 135798205

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-(decanoylamino)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-(decanoylamino)butanediamide (PubChem CID 135798205) has the molecular formula C120H160ClN21O40 and a molecular weight of 2572.16 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-(decanoylamino)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-(decanoylamino)butanediamide
• PubChem CID: 135798205
• Molecular Formula: C120H160ClN21O40
• Molecular Weight: 2572.16 g/mol
• Exact Mass: 2570.08
• 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-(decanoylamino)butanediamide
• SMILES: CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[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)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=O
• InChI: InChI=1S/C120H160ClN21O40/c1-8-9-10-11-12-13-17-24-83(154)128-78(52-82(124)153)108(167)142-94-100(102(125)161)181-118(177)93(67-35-46-79(152)73(121)51-67)141-103(162)57(4)127-106(165)76(49-56(2)3)129-84(155)53-126-109(168)88(62-25-36-68(148)37-26-62)137-112(171)87(60(7)147)135-114(173)90(66-33-44-72(45-34-66)178-120-101(98(159)96(157)81(55-144)180-120)182-119-99(160)97(158)95(156)80(54-143)179-119)136-105(164)74(22-18-47-122)130-107(166)77(50-61-20-15-14-16-21-61)132-110(169)85(58(5)145)134-115(174)91(64-29-40-70(150)41-30-64)139-116(175)92(65-31-42-71(151)43-32-65)138-111(170)86(59(6)146)133-104(163)75(23-19-48-123)131-113(172)89(140-117(94)176)63-27-38-69(149)39-28-63/h14-16,20-21,25-46,51,56-60,74-78,80-81,85-101,119-120,143-152,156-160H,8-13,17-19,22-24,47-50,52-55,122-123H2,1-7H3,(H2,124,153)(H2,125,161)(H,126,168)(H,127,165)(H,128,154)(H,129,155)(H,130,166)(H,131,172)(H,132,169)(H,133,163)(H,134,174)(H,135,173)(H,136,164)(H,137,171)(H,138,170)(H,139,175)(H,140,176)(H,141,162)(H,142,167)/t57-,58-,59-,60-,74-,75-,76+,77+,78+,80-,81-,85+,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97+,98+,99+,100+,101+,119-,120+/m1/s1
• InChIKey: JYIYCEAIOSQCPE-LPMMLGSXSA-N
• XLogP: -6.36
• TPSA: 999.59 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 42
• Rotatable Bonds: 39
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2572.16
LogP ≤ 5	-6.36
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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-(decanoylamino)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-(decanoylamino)butanediamide (CID 135798205) 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-(decanoylamino)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-(decanoylamino)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-(decanoylamino)butanediamide is CCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](c2ccc(O)cc2)C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CCCN)C(=O)N[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)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](c2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@H](c2ccc(O)c(Cl)c2)C(=O)O[C@@H]1C(N)=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-(decanoylamino)butanediamide?

The InChIKey is JYIYCEAIOSQCPE-LPMMLGSXSA-N. The full InChI is InChI=1S/C120H160ClN21O40/c1-8-9-10-11-12-13-17-24-83(154)128-78(52-82(124)153)108(167)142-94-100(102(125)161)181-118(177)93(67-35-46-79(152)73(121)51-67)141-103(162)57(4)127-106(165)76(49-56(2)3)129-84(155)53-126-109(168)88(62-25-36-68(148)37-26-62)137-112(171)87(60(7)147)135-114(173)90(66-33-44-72(45-34-66)178-120-101(98(159)96(157)81(55-144)180-120)182-119-99(160)97(158)95(156)80(54-143)179-119)136-105(164)74(22-18-47-122)130-107(166)77(50-61-20-15-14-16-21-61)132-110(169)85(58(5)145)134-115(174)91(64-29-40-70(150)41-30-64)139-116(175)92(65-31-42-71(151)43-32-65)138-111(170)86(59(6)146)133-104(163)75(23-19-48-123)131-113(172)89(140-117(94)176)63-27-38-69(149)39-28-63/h14-16,20-21,25-46,51,56-60,74-78,80-81,85-101,119-120,143-152,156-160H,8-13,17-19,22-24,47-50,52-55,122-123H2,1-7H3,(H2,124,153)(H2,125,161)(H,126,168)(H,127,165)(H,128,154)(H,129,155)(H,130,166)(H,131,172)(H,132,169)(H,133,163)(H,134,174)(H,135,173)(H,136,164)(H,137,171)(H,138,170)(H,139,175)(H,140,176)(H,141,162)(H,142,167)/t57-,58-,59-,60-,74-,75-,76+,77+,78+,80-,81-,85+,86-,87-,88-,89-,90+,91-,92+,93-,94+,95-,96-,97+,98+,99+,100+,101+,119-,120+/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-(decanoylamino)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-(decanoylamino)butanediamide has a molecular weight of 2572.16 g/mol, XLogP of -6.36, 39 rotatable bonds, 36 hydrogen bond donors, and 42 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-(decanoylamino)butanediamide is sourced from PubChem (CID 135798205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).