(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

C94H132N22O24S — CID 174284257

About (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide

(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (PubChem CID 174284257) has the molecular formula C94H132N22O24S and a molecular weight of 1986.29 g/mol. Its IUPAC name is (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• PubChem CID: 174284257
• Molecular Formula: C94H132N22O24S
• Molecular Weight: 1986.29 g/mol
• Exact Mass: 1984.95
• IUPAC Name: (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
• SMILES: C[C@H]1NC(=O)CSC[C@@H](C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H](CCCC(N)=O)NC(=O)[C@H](C2CCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
• InChI: InChI=1S/C94H132N22O24S/c1-50-93(139)115(5)69(38-52-20-8-7-9-21-52)89(135)109-65(42-75(98)123)87(133)112-79(54-23-16-24-54)92(138)106-62(29-18-33-74(97)122)94(140)116(6)70(39-53-22-19-37-100-43-53)90(136)108-63(40-55-45-113(3)67-30-12-10-25-57(55)67)85(131)104-61(34-35-76(124)101-44-71(119)80(126)81(127)72(120)47-117)84(130)107-64(41-56-46-114(4)68-31-13-11-26-58(56)68)86(132)111-78(51(2)118)91(137)105-60(28-17-32-73(96)121)83(129)110-66(48-141-49-77(125)102-50)88(134)103-59(82(99)128)27-14-15-36-95/h7-13,19-22,25-26,30-31,37,43,45-46,50-51,54,59-66,69-72,78-81,117-120,126-127H,14-18,23-24,27-29,32-36,38-42,44,47-49,95H2,1-6H3,(H2,96,121)(H2,97,122)(H2,98,123)(H2,99,128)(H,101,124)(H,102,125)(H,103,134)(H,104,131)(H,105,137)(H,106,138)(H,107,130)(H,108,136)(H,109,135)(H,110,129)(H,111,132)(H,112,133)/t50-,51-,59-,60+,61+,62+,63+,64+,65+,66+,69+,70+,71+,72-,78+,79+,80-,81-/m1/s1
• InChIKey: XNNZBXDPAXXDRJ-ARMXJJSOSA-N
• XLogP: -6.60
• TPSA: 732.33 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 36
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1986.29
LogP ≤ 5	-6.60
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The IUPAC name of (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide (CID 174284257) is (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide.

What is the SMILES notation for (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The canonical SMILES for (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is C[C@H]1NC(=O)CSC[C@@H](C(=O)N[C@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](Cc2cccnc2)N(C)C(=O)[C@H](CCCC(N)=O)NC(=O)[C@H](C2CCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O.

What is the InChIKey of (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

The InChIKey is XNNZBXDPAXXDRJ-ARMXJJSOSA-N. The full InChI is InChI=1S/C94H132N22O24S/c1-50-93(139)115(5)69(38-52-20-8-7-9-21-52)89(135)109-65(42-75(98)123)87(133)112-79(54-23-16-24-54)92(138)106-62(29-18-33-74(97)122)94(140)116(6)70(39-53-22-19-37-100-43-53)90(136)108-63(40-55-45-113(3)67-30-12-10-25-57(55)67)85(131)104-61(34-35-76(124)101-44-71(119)80(126)81(127)72(120)47-117)84(130)107-64(41-56-46-114(4)68-31-13-11-26-58(56)68)86(132)111-78(51(2)118)91(137)105-60(28-17-32-73(96)121)83(129)110-66(48-141-49-77(125)102-50)88(134)103-59(82(99)128)27-14-15-36-95/h7-13,19-22,25-26,30-31,37,43,45-46,50-51,54,59-66,69-72,78-81,117-120,126-127H,14-18,23-24,27-29,32-36,38-42,44,47-49,95H2,1-6H3,(H2,96,121)(H2,97,122)(H2,98,123)(H2,99,128)(H,101,124)(H,102,125)(H,103,134)(H,104,131)(H,105,137)(H,106,138)(H,107,130)(H,108,136)(H,109,135)(H,110,129)(H,111,132)(H,112,133)/t50-,51-,59-,60+,61+,62+,63+,64+,65+,66+,69+,70+,71+,72-,78+,79+,80-,81-/m1/s1.

What are the key properties of (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide?

(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide has a molecular weight of 1986.29 g/mol, XLogP of -6.60, 36 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36R)-6,24-bis(4-amino-4-oxobutyl)-30-(2-amino-2-oxoethyl)-33-benzyl-27-cyclobutyl-N-[(2R)-1,6-diamino-1-oxohexan-2-yl]-9-[(1R)-1-hydroxyethyl]-22,34,36-trimethyl-12,18-bis[(1-methylindol-3-yl)methyl]-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-15-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-21-(pyridin-3-ylmethyl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide is sourced from PubChem (CID 174284257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).