(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid

C111H172N12O34 — CID 157063480

About (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid

(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid (PubChem CID 157063480) has the molecular formula C111H172N12O34 and a molecular weight of 2218.65 g/mol. Its IUPAC name is (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid
• PubChem CID: 157063480
• Molecular Formula: C111H172N12O34
• Molecular Weight: 2218.65 g/mol
• Exact Mass: 2217.21
• IUPAC Name: (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid
• SMILES: CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)C/C=C(/C)c2ccc(CC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)NCC(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
• InChI: InChI=1S/C111H172N12O34/c1-25-70-52-89(130)100(123(24)111(157)99(64(12)13)122(23)110(156)83(49-62(8)9)121(22)109(155)82(48-61(6)7)120(21)106(152)68(17)113-102(148)67(16)50-87(128)81(47-60(4)5)119(20)108(154)76(63(10)11)56-88(129)80(46-59(2)3)118(19)91(132)58-117(18)107(70)153)101(147)66(15)27-26-65(14)71-30-28-69(29-31-71)51-75(124)35-39-90(131)114-77(36-43-95(139)140)84(125)54-73(33-41-93(135)136)104(150)116-79(38-45-97(143)144)86(127)55-74(34-42-94(137)138)105(151)115-78(37-44-96(141)142)85(126)53-72(32-40-92(133)134)103(149)112-57-98(145)146/h26,28-31,59-64,66-68,70,72-74,76-83,99-101,147H,25,27,32-58H2,1-24H3,(H,112,149)(H,113,148)(H,114,131)(H,115,151)(H,116,150)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)/b65-26-/t66-,67-,68-,70-,72+,73?,74+,76+,77-,78-,79-,80+,81+,82+,83+,99+,100-,101-/m1/s1
• InChIKey: ABPFPQGRCDUSSF-XWTYRDBRSA-N
• XLogP: 6.53
• TPSA: 688.49 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2218.65
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

The IUPAC name of (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid (CID 157063480) is (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid.

What is the SMILES notation for (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

The canonical SMILES for (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid is CC[C@@H]1CC(=O)[C@H]([C@H](O)[C@H](C)C/C=C(/C)c2ccc(CC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)CC(CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)C[C@H](CCC(=O)O)C(=O)NCC(=O)O)cc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)CC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O.

What is the InChIKey of (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

The InChIKey is ABPFPQGRCDUSSF-XWTYRDBRSA-N. The full InChI is InChI=1S/C111H172N12O34/c1-25-70-52-89(130)100(123(24)111(157)99(64(12)13)122(23)110(156)83(49-62(8)9)121(22)109(155)82(48-61(6)7)120(21)106(152)68(17)113-102(148)67(16)50-87(128)81(47-60(4)5)119(20)108(154)76(63(10)11)56-88(129)80(46-59(2)3)118(19)91(132)58-117(18)107(70)153)101(147)66(15)27-26-65(14)71-30-28-69(29-31-71)51-75(124)35-39-90(131)114-77(36-43-95(139)140)84(125)54-73(33-41-93(135)136)104(150)116-79(38-45-97(143)144)86(127)55-74(34-42-94(137)138)105(151)115-78(37-44-96(141)142)85(126)53-72(32-40-92(133)134)103(149)112-57-98(145)146/h26,28-31,59-64,66-68,70,72-74,76-83,99-101,147H,25,27,32-58H2,1-24H3,(H,112,149)(H,113,148)(H,114,131)(H,115,151)(H,116,150)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)/b65-26-/t66-,67-,68-,70-,72+,73?,74+,76+,77-,78-,79-,80+,81+,82+,83+,99+,100-,101-/m1/s1.

What are the key properties of (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid?

(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 2218.65 g/mol, XLogP of 6.53, 56 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-(carboxymethylcarbamoyl)-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[5-[4-[(Z,5R,6R)-6-[(2R,5S,8S,11S,14S,17R,23S,26S,29S,32R)-17-ethyl-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,19,22,28-octazacyclotritriacont-14-yl]-6-hydroxy-5-methylhex-2-en-2-yl]phenyl]-4-oxopentanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 157063480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).