3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid

C110H119F10N21O28S2 — CID 137331383

About 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid

3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid (PubChem CID 137331383) has the molecular formula C110H119F10N21O28S2 and a molecular weight of 2437.39 g/mol. Its IUPAC name is 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid
• PubChem CID: 137331383
• Molecular Formula: C110H119F10N21O28S2
• Molecular Weight: 2437.39 g/mol
• Exact Mass: 2435.78
• IUPAC Name: 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1CNc2c(F)c(F)c(c(F)c2F)S(=O)(=O)c2c(F)c(F)c(c(F)c2F)NC[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O
• InChI: InChI=1S/C110H119F10N21O28S2/c1-45(2)32-68(131-79(148)30-31-123-109(170)130-54-17-22-60-59(38-54)108(165)169-110(60)61-23-20-56(145)39-76(61)168-77-40-57(146)21-24-62(77)110)103(160)141-89(49(6)143)107(164)137-71(36-52-16-25-63(111)64(112)33-52)102(159)138-73-42-125-90-81(113)85(117)92(86(118)82(90)114)171(166,167)93-87(119)83(115)91(84(116)88(93)120)126-43-74(105(162)140-75(44-142)106(163)129-47(4)95(152)127-46(3)94(122)151)139-101(158)69(34-50-10-9-11-50)134-97(154)66(26-28-78(121)147)132-96(153)48(5)128-99(156)72(37-53-41-124-65-13-8-7-12-58(53)65)136-100(157)70(35-51-14-18-55(144)19-15-51)135-98(155)67(133-104(73)161)27-29-80(149)150/h7-8,12-25,33,38-41,45-50,66-75,89,124-126,142-146H,9-11,26-32,34-37,42-44H2,1-6H3,(H2,121,147)(H2,122,151)(H,127,152)(H,128,156)(H,129,163)(H,131,148)(H,132,153)(H,133,161)(H,134,154)(H,135,155)(H,136,157)(H,137,164)(H,138,159)(H,139,158)(H,140,162)(H,141,160)(H,149,150)(H2,123,130,170)/t46-,47-,48-,49+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,89-/m0/s1
• InChIKey: ANZANSSBTBOOAL-TWGIGYOCSA-N
• XLogP: 2.09
• TPSA: 765.61 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2437.39
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid?

The IUPAC name of 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid (CID 137331383) is 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid.

What is the SMILES notation for 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid?

The canonical SMILES for 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid is CC(C)C[C@H](NC(=O)CCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1CNc2c(F)c(F)c(c(F)c2F)S(=O)(=O)c2c(F)c(F)c(c(F)c2F)NC[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC2CCC2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC1=O)[C@@H](C)O.

What is the InChIKey of 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid?

The InChIKey is ANZANSSBTBOOAL-TWGIGYOCSA-N. The full InChI is InChI=1S/C110H119F10N21O28S2/c1-45(2)32-68(131-79(148)30-31-123-109(170)130-54-17-22-60-59(38-54)108(165)169-110(60)61-23-20-56(145)39-76(61)168-77-40-57(146)21-24-62(77)110)103(160)141-89(49(6)143)107(164)137-71(36-52-16-25-63(111)64(112)33-52)102(159)138-73-42-125-90-81(113)85(117)92(86(118)82(90)114)171(166,167)93-87(119)83(115)91(84(116)88(93)120)126-43-74(105(162)140-75(44-142)106(163)129-47(4)95(152)127-46(3)94(122)151)139-101(158)69(34-50-10-9-11-50)134-97(154)66(26-28-78(121)147)132-96(153)48(5)128-99(156)72(37-53-41-124-65-13-8-7-12-58(53)65)136-100(157)70(35-51-14-18-55(144)19-15-51)135-98(155)67(133-104(73)161)27-29-80(149)150/h7-8,12-25,33,38-41,45-50,66-75,89,124-126,142-146H,9-11,26-32,34-37,42-44H2,1-6H3,(H2,121,147)(H2,122,151)(H,127,152)(H,128,156)(H,129,163)(H,131,148)(H,132,153)(H,133,161)(H,134,154)(H,135,155)(H,136,157)(H,137,164)(H,138,159)(H,139,158)(H,140,162)(H,141,160)(H,149,150)(H2,123,130,170)/t46-,47-,48-,49+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75-,89-/m0/s1.

What are the key properties of 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid?

3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid has a molecular weight of 2437.39 g/mol, XLogP of 2.09, 36 rotatable bonds, 27 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9R,12S,15S,18S,21S,24S,27S,30S)-9-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-15-(3-amino-3-oxopropyl)-12-(cyclobutylmethyl)-30-[[(2S)-3-(3,4-difluorophenyl)-2-[[(2S,3R)-2-[[(2S)-2-[3-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4,5,34,35,36,37,38,39-octafluoro-24-[(4-hydroxyphenyl)methyl]-21-(1H-indol-3-ylmethyl)-18-methyl-2,2,11,14,17,20,23,26,29-nonaoxo-2λ6-thia-7,10,13,16,19,22,25,28,32-nonazatricyclo[31.2.2.23,6]nonatriaconta-1(35),3(39),4,6(38),33,36-hexaen-27-yl]propanoic acid is sourced from PubChem (CID 137331383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).