(2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride

C120H161Cl2N21O39 — CID 45263827

About (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride

(2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride (PubChem CID 45263827) has the molecular formula C120H161Cl2N21O39 and a molecular weight of 2592.62 g/mol. Its IUPAC name is (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride
• PubChem CID: 45263827
• Molecular Formula: C120H161Cl2N21O39
• Molecular Weight: 2592.62 g/mol
• Exact Mass: 2590.06
• IUPAC Name: (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride
• SMILES: CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)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.Cl
• InChI: InChI=1S/C120H160ClN21O39.ClH/c1-9-10-11-12-16-23-84(153)129-79(51-83(124)152)105(163)126-52-73-100(102(125)160)180-118(176)94(67-34-45-80(151)74(121)50-67)142-103(161)58(6)128-108(166)77(48-56(2)3)130-85(154)53-127-110(168)89(62-24-35-68(147)36-25-62)139-113(171)88(60(8)146)136-115(173)91(66-32-43-72(44-33-66)177-120-101(98(158)96(156)82(55-144)179-120)181-119-99(159)97(157)95(155)81(54-143)178-119)138-107(165)75(21-17-46-122)131-109(167)78(49-61-19-14-13-15-20-61)133-112(170)87(59(7)145)135-116(174)92(64-28-39-70(149)40-29-64)141-117(175)93(65-30-41-71(150)42-31-65)140-111(169)86(57(4)5)134-106(164)76(22-18-47-123)132-114(172)90(137-104(73)162)63-26-37-69(148)38-27-63;/h13-15,19-20,24-45,50,56-60,73,75-79,81-82,86-101,119-120,143-151,155-159H,9-12,16-18,21-23,46-49,51-55,122-123H2,1-8H3,(H2,124,152)(H2,125,160)(H,126,163)(H,127,168)(H,128,166)(H,129,153)(H,130,154)(H,131,167)(H,132,172)(H,133,170)(H,134,164)(H,135,174)(H,136,173)(H,137,162)(H,138,165)(H,139,171)(H,140,169)(H,141,175)(H,142,161);1H/t58-,59-,60-,73+,75-,76-,77+,78+,79+,81-,82-,86-,87+,88-,89+,90-,91+,92-,93+,94+,95-,96-,97+,98+,99+,100+,101+,119-,120+;/m1./s1
• InChIKey: AVDJWVKDTLLUBS-DRWYNYSUSA-N
• XLogP: -5.20
• TPSA: 979.36 Ų
• H-Bond Donors: 35
• H-Bond Acceptors: 41
• Rotatable Bonds: 38
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2592.62
LogP ≤ 5	-5.20
H-Bond Donors ≤ 5	35
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride?

The IUPAC name of (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride (CID 45263827) is (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride.

What is the SMILES notation for (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride?

The canonical SMILES for (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride is CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)NC[C@@H]1C(=O)N[C@H](c2ccc(O)cc2)C(=O)N[C@H](CCCN)C(=O)N[C@H](C(C)C)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.Cl.

What is the InChIKey of (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride?

The InChIKey is AVDJWVKDTLLUBS-DRWYNYSUSA-N. The full InChI is InChI=1S/C120H160ClN21O39.ClH/c1-9-10-11-12-16-23-84(153)129-79(51-83(124)152)105(163)126-52-73-100(102(125)160)180-118(176)94(67-34-45-80(151)74(121)50-67)142-103(161)58(6)128-108(166)77(48-56(2)3)130-85(154)53-127-110(168)89(62-24-35-68(147)36-25-62)139-113(171)88(60(8)146)136-115(173)91(66-32-43-72(44-33-66)177-120-101(98(158)96(156)82(55-144)179-120)181-119-99(159)97(157)95(155)81(54-143)178-119)138-107(165)75(21-17-46-122)131-109(167)78(49-61-19-14-13-15-20-61)133-112(170)87(59(7)145)135-116(174)92(64-28-39-70(149)40-29-64)141-117(175)93(65-30-41-71(150)42-31-65)140-111(169)86(57(4)5)134-106(164)76(22-18-47-123)132-114(172)90(137-104(73)162)63-26-37-69(148)38-27-63;/h13-15,19-20,24-45,50,56-60,73,75-79,81-82,86-101,119-120,143-151,155-159H,9-12,16-18,21-23,46-49,51-55,122-123H2,1-8H3,(H2,124,152)(H2,125,160)(H,126,163)(H,127,168)(H,128,166)(H,129,153)(H,130,154)(H,131,167)(H,132,172)(H,133,170)(H,134,164)(H,135,174)(H,136,173)(H,137,162)(H,138,165)(H,139,171)(H,140,169)(H,141,175)(H,142,161);1H/t58-,59-,60-,73+,75-,76-,77+,78+,79+,81-,82-,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-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride?

(2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride has a molecular weight of 2592.62 g/mol, XLogP of -5.20, 38 rotatable bonds, 35 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[[(3S,6R,9S,15S,18R,21S,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-bis[(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-39-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]methyl]-2-(octanoylamino)butanediamide;hydrochloride is sourced from PubChem (CID 45263827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).