(2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide

C83H134N14O17 — CID 155925731

About (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide

(2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide (PubChem CID 155925731) has the molecular formula C83H134N14O17 and a molecular weight of 1600.07 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide
• PubChem CID: 155925731
• Molecular Formula: C83H134N14O17
• Molecular Weight: 1600.07 g/mol
• Exact Mass: 1599.01
• IUPAC Name: (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide
• SMILES: CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C83H134N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,84,98-99H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62?,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1
• InChIKey: NFPKVSAWAVSWGF-SRDIKSTDSA-N
• XLogP: 3.92
• TPSA: 400.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.07
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide?

The IUPAC name of (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide (CID 155925731) is (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide is CC[C@@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2c[nH]c3cccc(OC)c23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@H](O)c2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide?

The InChIKey is NFPKVSAWAVSWGF-SRDIKSTDSA-N. The full InChI is InChI=1S/C83H134N14O17/c1-29-49(18)68(96(26)80(109)62(45(10)11)87-75(104)66(47(14)15)92(21)22)76(105)90-64-51(20)114-83(112)63(46(12)13)89-74(103)65(70(99)52-34-31-30-32-35-52)91-73(102)59(42(4)5)85-72(101)56(39-53-40-84-54-36-33-37-57(113-28)58(53)54)94(24)82(111)67(48(16)17)95(25)79(108)61(44(8)9)86-71(100)55(38-41(2)3)93(23)78(107)60(43(6)7)88-77(106)69(50(19)98)97(27)81(64)110/h30-37,40-51,55-56,59-70,84,98-99H,29,38-39H2,1-28H3,(H,85,101)(H,86,100)(H,87,104)(H,88,106)(H,89,103)(H,90,105)(H,91,102)/t49-,50-,51-,55+,56+,59+,60+,61+,62?,63+,64+,65+,66+,67+,68+,69+,70-/m1/s1.

What are the key properties of (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide?

(2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide has a molecular weight of 1600.07 g/mol, XLogP of 3.92, 24 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,9,15,18,24-penta(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]-3-methylpentanamide is sourced from PubChem (CID 155925731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).