2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid

C98H131N15O32S2 — CID 160708438

About 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid

2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid (PubChem CID 160708438) has the molecular formula C98H131N15O32S2 and a molecular weight of 2095.33 g/mol. Its IUPAC name is 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid
• PubChem CID: 160708438
• Molecular Formula: C98H131N15O32S2
• Molecular Weight: 2095.33 g/mol
• Exact Mass: 2093.85
• IUPAC Name: 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OCc5ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN6C(=O)CC(SC[C@H](NC(=O)CCC(=O)[C@H](Cc7ccccc7)NC(=O)CCCCC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C6=O)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C98H131N15O32S2/c1-7-51(4)86-91(134)101-43-81(126)105-69-49-147(144)92-63(36-56(89(132)100-44-82(127)110-86)37-74(120)87(53(6)75(121)46-114)111-90(133)70-40-60(116)45-113(70)93(135)57(38-72(69)118)39-77(99)122)62-27-26-61(41-66(62)106-92)145-47-55-21-23-58(24-22-55)102-88(131)52(5)34-73(119)85(50(2)3)109-79(124)19-12-9-15-33-112-83(128)42-76(94(112)136)146-48-68(97(141)142)104-80(125)31-30-71(117)67(35-54-16-10-8-11-17-54)103-78(123)20-14-13-18-59(115)25-28-64(95(137)138)107-98(143)108-65(96(139)140)29-32-84(129)130/h8,10-11,16-17,21-24,26-27,41,50-53,56-57,60,64-65,67-70,75-76,85-87,106,114,116,121H,7,9,12-15,18-20,25,28-40,42-49H2,1-6H3,(H2,99,122)(H,100,132)(H,101,134)(H,102,131)(H,103,123)(H,104,125)(H,105,126)(H,109,124)(H,110,127)(H,111,133)(H,129,130)(H,137,138)(H,139,140)(H,141,142)(H2,107,108,143)/t51-,52+,53-,56-,57-,60+,64?,65?,67-,68-,69-,70-,75-,76?,85-,86-,87-,147?/m0/s1
• InChIKey: PHWABRLNGPYGFY-HNRMNVRPSA-N
• XLogP: -0.14
• TPSA: 741.14 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.33
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid (CID 160708438) is 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OCc5ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN6C(=O)CC(SC[C@H](NC(=O)CCC(=O)[C@H](Cc7ccccc7)NC(=O)CCCCC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C6=O)C(C)C)cc5)ccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid?

The InChIKey is PHWABRLNGPYGFY-HNRMNVRPSA-N. The full InChI is InChI=1S/C98H131N15O32S2/c1-7-51(4)86-91(134)101-43-81(126)105-69-49-147(144)92-63(36-56(89(132)100-44-82(127)110-86)37-74(120)87(53(6)75(121)46-114)111-90(133)70-40-60(116)45-113(70)93(135)57(38-72(69)118)39-77(99)122)62-27-26-61(41-66(62)106-92)145-47-55-21-23-58(24-22-55)102-88(131)52(5)34-73(119)85(50(2)3)109-79(124)19-12-9-15-33-112-83(128)42-76(94(112)136)146-48-68(97(141)142)104-80(125)31-30-71(117)67(35-54-16-10-8-11-17-54)103-78(123)20-14-13-18-59(115)25-28-64(95(137)138)107-98(143)108-65(96(139)140)29-32-84(129)130/h8,10-11,16-17,21-24,26-27,41,50-53,56-57,60,64-65,67-70,75-76,85-87,106,114,116,121H,7,9,12-15,18-20,25,28-40,42-49H2,1-6H3,(H2,99,122)(H,100,132)(H,101,134)(H,102,131)(H,103,123)(H,104,125)(H,105,126)(H,109,124)(H,110,127)(H,111,133)(H,129,130)(H,137,138)(H,139,140)(H,141,142)(H2,107,108,143)/t51-,52+,53-,56-,57-,60+,64?,65?,67-,68-,69-,70-,75-,76?,85-,86-,87-,147?/m0/s1.

What are the key properties of 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid?

2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid has a molecular weight of 2095.33 g/mol, XLogP of -0.14, 50 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[[(2S)-6-[[(1R)-2-[1-[6-[[(3S,6R)-7-[4-[[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1-carboxyethyl]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-1-carboxy-4,9-dioxononyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 160708438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).