(4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate

C127H161N15O23 — CID 162014198

About (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate

(4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate (PubChem CID 162014198) has the molecular formula C127H161N15O23 and a molecular weight of 2265.77 g/mol. Its IUPAC name is (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate.

Molecular Properties

• Compound Name: (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate
• PubChem CID: 162014198
• Molecular Formula: C127H161N15O23
• Molecular Weight: 2265.77 g/mol
• Exact Mass: 2264.19
• IUPAC Name: (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-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](N)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=C\COc3ccc(cc3)C[C@@H](C(=O)O)CC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)NC(=O)c3ccc(cc3)C[C@@H](C(=O)O)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
• InChI: InChI=1S/C80H98N10O14.C47H63N5O9/c1-46(81-9)69(92)87-67(79(3,4)5)75(98)89-44-52-17-15-16-34-104-60-32-26-48(27-33-60)35-58(77(100)101)42-66(91)61(39-50-24-28-53-18-11-13-20-56(53)36-50)84-74(97)65-43-59(45-90(65)76(99)68(80(6,7)8)88-70(93)47(2)82-10)83-71(94)55-30-22-49(23-31-55)38-63(78(102)103)86-72(95)62(85-73(96)64(89)41-52)40-51-25-29-54-19-12-14-21-57(54)37-51;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)49-42(55)38-27-35(48)28-52(38)43(56)40(46(3,4)5)50-41(54)29(2)51(9)45(58)61-47(6,7)8/h11-16,18-33,36-37,46-47,52,58-59,61-65,67-68,81-82H,17,34-35,38-45H2,1-10H3,(H,83,94)(H,84,97)(H,85,96)(H,86,95)(H,87,92)(H,88,93)(H,100,101)(H,102,103);11-21,24,29,34-35,37-38,40H,1,22-23,25-28,48H2,2-10H3,(H,49,55)(H,50,54)/b16-15-;/t46-,47-,52-,58+,59-,61-,62?,63-,64-,65-,67+,68+;29-,34?,35-,37-,38-,40?/m00/s1
• InChIKey: YTWPDJYAMDKCGM-RDVWZVFZSA-N
• XLogP: 11.13
• TPSA: 526.85 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2265.77
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

The IUPAC name of (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate (CID 162014198) is (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate.

What is the SMILES notation for (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

The canonical SMILES for (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-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](N)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=C\COc3ccc(cc3)C[C@@H](C(=O)O)CC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)NC(=O)c3ccc(cc3)C[C@@H](C(=O)O)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C.

What is the InChIKey of (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

The InChIKey is YTWPDJYAMDKCGM-RDVWZVFZSA-N. The full InChI is InChI=1S/C80H98N10O14.C47H63N5O9/c1-46(81-9)69(92)87-67(79(3,4)5)75(98)89-44-52-17-15-16-34-104-60-32-26-48(27-33-60)35-58(77(100)101)42-66(91)61(39-50-24-28-53-18-11-13-20-56(53)36-50)84-74(97)65-43-59(45-90(65)76(99)68(80(6,7)8)88-70(93)47(2)82-10)83-71(94)55-30-22-49(23-31-55)38-63(78(102)103)86-72(95)62(85-73(96)64(89)41-52)40-51-25-29-54-19-12-14-21-57(54)37-51;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)49-42(55)38-27-35(48)28-52(38)43(56)40(46(3,4)5)50-41(54)29(2)51(9)45(58)61-47(6,7)8/h11-16,18-33,36-37,46-47,52,58-59,61-65,67-68,81-82H,17,34-35,38-45H2,1-10H3,(H,83,94)(H,84,97)(H,85,96)(H,86,95)(H,87,92)(H,88,93)(H,100,101)(H,102,103);11-21,24,29,34-35,37-38,40H,1,22-23,25-28,48H2,2-10H3,(H,49,55)(H,50,54)/b16-15-;/t46-,47-,52-,58+,59-,61-,62?,63-,64-,65-,67+,68+;29-,34?,35-,37-,38-,40?/m00/s1.

What are the key properties of (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate?

(4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate has a molecular weight of 2265.77 g/mol, XLogP of 11.13, 31 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,10S,13R,21E,24S,27S,33S)-6,26-bis[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-10,30-bis(naphthalen-2-ylmethyl)-2,8,11,28,31-pentaoxo-19-oxa-3,6,9,26,29,32-hexazapentacyclo[33.2.2.215,18.14,7.124,27]tritetraconta-1(38),15,17,21,35(39),36,41-heptaene-13,33-dicarboxylic acid;methyl (5S)-5-[[(2S,4S)-4-amino-1-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-6-naphthalen-2-yl-4-oxo-2-[(4-prop-2-enoxyphenyl)methyl]hexanoate is sourced from PubChem (CID 162014198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).