(3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid

C107H139ClN26O31 — CID 73345341

About (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid (PubChem CID 73345341) has the molecular formula C107H139ClN26O31 and a molecular weight of 2320.89 g/mol. Its IUPAC name is (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid
• PubChem CID: 73345341
• Molecular Formula: C107H139ClN26O31
• Molecular Weight: 2320.89 g/mol
• Exact Mass: 2318.98
• IUPAC Name: (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid
• SMILES: [H]/N=C1\NCC(C[C@@H]2NC(=O)CNC(=O)[C@H](c3ccc(O)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@H](c3ccc(O)cc3)NC(=O)[C@@H](CC3CN/C(=N\[H])N3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c3ccc(O)cc3)NC(=O)[C@H](c3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C\C=C\CCCCC(C)C)[C@@H](C)OC(=O)[C@H](c3ccc(O)cc3)NC(=O)[C@@H](C)NC2=O)N1
• InChI: InChI=1S/C107H139ClN26O31/c1-51(2)15-11-9-7-8-10-12-18-77(144)120-74(46-79(146)147)94(153)128-82-55(6)165-104(163)88(60-27-38-68(142)39-28-60)134-89(148)52(3)117-92(151)72(44-62-47-115-105(110)118-62)121-78(145)49-114-96(155)87(61-29-40-76(143)69(108)43-61)130-95(154)75(50-135)125-101(160)83(56-19-30-64(138)31-20-56)129-93(152)73(45-63-48-116-106(111)119-63)124-90(149)71(17-14-42-113-107(112)164)122-97(156)80(53(4)136)127-102(161)85(58-23-34-66(140)35-24-58)133-103(162)86(59-25-36-67(141)37-26-59)131-98(157)81(54(5)137)126-91(150)70(16-13-41-109)123-100(159)84(132-99(82)158)57-21-32-65(139)33-22-57/h8,10,12,18-40,43,51-55,62-63,70-75,80-88,135-143H,7,9,11,13-17,41-42,44-50,109H2,1-6H3,(H,114,155)(H,117,151)(H,120,144)(H,121,145)(H,122,156)(H,123,159)(H,124,149)(H,125,160)(H,126,150)(H,127,161)(H,128,153)(H,129,152)(H,130,154)(H,131,157)(H,132,158)(H,133,162)(H,134,148)(H,146,147)(H3,110,115,118)(H3,111,116,119)(H3,112,113,164)/b10-8+,18-12-/t52-,53+,54-,55-,62?,63?,70-,71+,72+,73-,74+,75-,80+,81-,82+,83+,84-,85-,86+,87+,88+/m1/s1
• InChIKey: ZQBVARBPHCGFNU-DIIBJASLSA-N
• XLogP: -4.53
• TPSA: 917.33 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 33
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.89
LogP ≤ 5	-4.53
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid (CID 73345341) is (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid is [H]/N=C1\NCC(C[C@@H]2NC(=O)CNC(=O)[C@H](c3ccc(O)c(Cl)c3)NC(=O)[C@@H](CO)NC(=O)[C@H](c3ccc(O)cc3)NC(=O)[C@@H](CC3CN/C(=N\[H])N3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H](c3ccc(O)cc3)NC(=O)[C@H](c3ccc(O)cc3)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCCN)NC(=O)[C@@H](c3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)/C=C\C=C\CCCCC(C)C)[C@@H](C)OC(=O)[C@H](c3ccc(O)cc3)NC(=O)[C@@H](C)NC2=O)N1.

What is the InChIKey of (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

The InChIKey is ZQBVARBPHCGFNU-DIIBJASLSA-N. The full InChI is InChI=1S/C107H139ClN26O31/c1-51(2)15-11-9-7-8-10-12-18-77(144)120-74(46-79(146)147)94(153)128-82-55(6)165-104(163)88(60-27-38-68(142)39-28-60)134-89(148)52(3)117-92(151)72(44-62-47-115-105(110)118-62)121-78(145)49-114-96(155)87(61-29-40-76(143)69(108)43-61)130-95(154)75(50-135)125-101(160)83(56-19-30-64(138)31-20-56)129-93(152)73(45-63-48-116-106(111)119-63)124-90(149)71(17-14-42-113-107(112)164)122-97(156)80(53(4)136)127-102(161)85(58-23-34-66(140)35-24-58)133-103(162)86(59-25-36-67(141)37-26-59)131-98(157)81(54(5)137)126-91(150)70(16-13-41-109)123-100(159)84(132-99(82)158)57-21-32-65(139)33-22-57/h8,10,12,18-40,43,51-55,62-63,70-75,80-88,135-143H,7,9,11,13-17,41-42,44-50,109H2,1-6H3,(H,114,155)(H,117,151)(H,120,144)(H,121,145)(H,122,156)(H,123,159)(H,124,149)(H,125,160)(H,126,150)(H,127,161)(H,128,153)(H,129,152)(H,130,154)(H,131,157)(H,132,158)(H,133,162)(H,134,148)(H,146,147)(H3,110,115,118)(H3,111,116,119)(H3,112,113,164)/b10-8+,18-12-/t52-,53+,54-,55-,62?,63?,70-,71+,72+,73-,74+,75-,80+,81-,82+,83+,84-,85-,86+,87+,88+/m1/s1.

What are the key properties of (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid has a molecular weight of 2320.89 g/mol, XLogP of -4.53, 32 rotatable bonds, 36 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(3S,6R,9S,15S,18R,21S,24R,27S,30S,33R,36S,39R,42R,45R,48S,49R)-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3-chloro-4-hydroxyphenyl)-39-[(1R)-1-hydroxyethyl]-30-[(1S)-1-hydroxyethyl]-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-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]amino]-3-[[(2Z,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73345341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).