(3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate

C126H159N13O25 — CID 160656017

About (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate

(3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate (PubChem CID 160656017) has the molecular formula C126H159N13O25 and a molecular weight of 2255.72 g/mol. Its IUPAC name is (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate.

Molecular Properties

• Compound Name: (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate
• PubChem CID: 160656017
• Molecular Formula: C126H159N13O25
• Molecular Weight: 2255.72 g/mol
• Exact Mass: 2254.16
• IUPAC Name: (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate
• SMILES: C=CCOc1ccc(CC(CC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC)cc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)CC(C(=O)O)Cc1ccc(cc1)OC/C=C\CO[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)O2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C
• InChI: InChI=1S/C79H97N9O15.C47H62N4O10/c1-46(80-9)69(90)85-67(78(3,4)5)74(95)87-44-59-42-64(87)73(94)83-62(40-51-22-28-53-18-12-14-20-55(53)37-51)71(92)84-63(77(99)100)38-49-25-31-58(32-26-49)103-60-43-65(88(45-60)75(96)68(79(6,7)8)86-70(91)47(2)81-10)72(93)82-61(39-50-21-27-52-17-11-13-19-54(52)36-50)66(89)41-56(76(97)98)35-48-23-29-57(30-24-48)101-33-15-16-34-102-59;1-11-22-60-36-20-17-30(18-21-36)23-34(44(57)59-10)26-39(53)37(25-31-16-19-32-14-12-13-15-33(32)24-31)48-42(55)38-27-35(52)28-51(38)43(56)40(46(3,4)5)49-41(54)29(2)50(9)45(58)61-47(6,7)8/h11-32,36-37,46-47,56,59-65,67-68,80-81H,33-35,38-45H2,1-10H3,(H,82,93)(H,83,94)(H,84,92)(H,85,90)(H,86,91)(H,97,98)(H,99,100);11-21,24,29,34-35,37-38,40,52H,1,22-23,25-28H2,2-10H3,(H,48,55)(H,49,54)/b16-15-;/t46-,47-,56?,59-,60-,61-,62-,63-,64-,65-,67+,68+;29-,34?,35+,37-,38-,40?/m00/s1
• InChIKey: RLBDPKIONPHMJN-OZFYPFTISA-N
• XLogP: 11.19
• TPSA: 510.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.72
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

The IUPAC name of (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate (CID 160656017) is (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate.

What is the SMILES notation for (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

The canonical SMILES for (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate is C=CCOc1ccc(CC(CC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)C(=O)OC)cc1.CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)CC(C(=O)O)Cc1ccc(cc1)OC/C=C\CO[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)O2)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C.

What is the InChIKey of (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

The InChIKey is RLBDPKIONPHMJN-OZFYPFTISA-N. The full InChI is InChI=1S/C79H97N9O15.C47H62N4O10/c1-46(80-9)69(90)85-67(78(3,4)5)74(95)87-44-59-42-64(87)73(94)83-62(40-51-22-28-53-18-12-14-20-55(53)37-51)71(92)84-63(77(99)100)38-49-25-31-58(32-26-49)103-60-43-65(88(45-60)75(96)68(79(6,7)8)86-70(91)47(2)81-10)72(93)82-61(39-50-21-27-52-17-11-13-19-54(52)36-50)66(89)41-56(76(97)98)35-48-23-29-57(30-24-48)101-33-15-16-34-102-59;1-11-22-60-36-20-17-30(18-21-36)23-34(44(57)59-10)26-39(53)37(25-31-16-19-32-14-12-13-15-33(32)24-31)48-42(55)38-27-35(52)28-51(38)43(56)40(46(3,4)5)49-41(54)29(2)50(9)45(58)61-47(6,7)8/h11-32,36-37,46-47,56,59-65,67-68,80-81H,33-35,38-45H2,1-10H3,(H,82,93)(H,83,94)(H,84,92)(H,85,90)(H,86,91)(H,97,98)(H,99,100);11-21,24,29,34-35,37-38,40,52H,1,22-23,25-28H2,2-10H3,(H,48,55)(H,49,54)/b16-15-;/t46-,47-,56?,59-,60-,61-,62-,63-,64-,65-,67+,68+;29-,34?,35+,37-,38-,40?/m00/s1.

What are the key properties of (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

(3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate has a molecular weight of 2255.72 g/mol, XLogP of 11.19, 31 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,20E,24S,27S,30S,33S)-5,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-9,30-bis(naphthalen-2-ylmethyl)-7,10,28,31-tetraoxo-2,18,23-trioxa-5,8,26,29,32-pentazapentacyclo[33.2.2.214,17.13,6.124,27]tritetraconta-1(38),14,16,20,35(39),36,41-heptaene-12,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4R)-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate is sourced from PubChem (CID 160656017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).