3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

C111H152N26O28S2 — CID 174110281

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (PubChem CID 174110281) has the molecular formula C111H152N26O28S2 and a molecular weight of 2362.72 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• PubChem CID: 174110281
• Molecular Formula: C111H152N26O28S2
• Molecular Weight: 2362.72 g/mol
• Exact Mass: 2361.07
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc(CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(O)[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(C)=O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C111H152N26O28S2/c1-8-10-23-86-101(155)121-77(22-16-17-37-115-111(166)119-70-31-27-67(28-32-70)55-131-39-41-132(58-95(147)148)43-44-133(42-40-131)59-96(149)150)99(153)127-84(98(152)117-53-92(113)143)61-167-62-93(144)120-80(45-66-29-33-72(140)34-30-66)105(159)128(5)65(4)97(151)124-83(50-91(112)142)108(162)135-38-18-26-87(135)102(156)123-79(48-71-52-114-63-118-71)100(154)122-78(35-36-94(145)146)107(161)136-57-73(141)49-89(136)103(157)126-82(46-68-51-116-76-21-14-12-19-74(68)76)109(163)137(165)90(60-138)104(158)125-81(106(160)130(7)88(24-11-9-2)110(164)129(86)6)47-69-56-134(54-64(3)139)85-25-15-13-20-75(69)85/h12-15,19-21,25,27-34,51-52,56,63,65,73,77-84,86-90,116,138,140-141,165H,8-11,16-18,22-24,26,35-50,53-55,57-62H2,1-7H3,(H2,112,142)(H2,113,143)(H,114,118)(H,117,152)(H,120,144)(H,121,155)(H,122,154)(H,123,156)(H,124,151)(H,125,158)(H,126,157)(H,127,153)(H,145,146)(H,147,148)(H,149,150)(H2,115,119,166)/t65-,73+,77-,78-,79-,80-,81-,82-,83-,84-,86-,87-,88-,89-,90-/m0/s1
• InChIKey: MBXBDSJJWQCLGA-COCHRSJKSA-N
• XLogP: -2.46
• TPSA: 763.01 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2362.72
LogP ≤ 5	-2.46
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (CID 174110281) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCCNC(=S)Nc2ccc(CN3CCN(CC(=O)O)CCN(CC(=O)O)CC3)cc2)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(O)[C@@H](CO)C(=O)N[C@@H](Cc2cn(CC(C)=O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

The InChIKey is MBXBDSJJWQCLGA-COCHRSJKSA-N. The full InChI is InChI=1S/C111H152N26O28S2/c1-8-10-23-86-101(155)121-77(22-16-17-37-115-111(166)119-70-31-27-67(28-32-70)55-131-39-41-132(58-95(147)148)43-44-133(42-40-131)59-96(149)150)99(153)127-84(98(152)117-53-92(113)143)61-167-62-93(144)120-80(45-66-29-33-72(140)34-30-66)105(159)128(5)65(4)97(151)124-83(50-91(112)142)108(162)135-38-18-26-87(135)102(156)123-79(48-71-52-114-63-118-71)100(154)122-78(35-36-94(145)146)107(161)136-57-73(141)49-89(136)103(157)126-82(46-68-51-116-76-21-14-12-19-74(68)76)109(163)137(165)90(60-138)104(158)125-81(106(160)130(7)88(24-11-9-2)110(164)129(86)6)47-69-56-134(54-64(3)139)85-25-15-13-20-75(69)85/h12-15,19-21,25,27-34,51-52,56,63,65,73,77-84,86-90,116,138,140-141,165H,8-11,16-18,22-24,26,35-50,53-55,57-62H2,1-7H3,(H2,112,142)(H2,113,143)(H,114,118)(H,117,152)(H,120,144)(H,121,155)(H,122,154)(H,123,156)(H,124,151)(H,125,158)(H,126,157)(H,127,153)(H,145,146)(H,147,148)(H,149,150)(H2,115,119,166)/t65-,73+,77-,78-,79-,80-,81-,82-,83-,84-,86-,87-,88-,89-,90-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid has a molecular weight of 2362.72 g/mol, XLogP of -2.46, 37 rotatable bonds, 22 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-30-[4-[[4-[[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]methyl]phenyl]carbamothioylamino]butyl]-33,36-dibutyl-43,50-dihydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-39-[[1-(2-oxopropyl)indol-3-yl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is sourced from PubChem (CID 174110281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).