2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide

C76H121N13O16 — CID 135302573

About 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide (PubChem CID 135302573) has the molecular formula C76H121N13O16 and a molecular weight of 1472.88 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide
• PubChem CID: 135302573
• Molecular Formula: C76H121N13O16
• Molecular Weight: 1472.88 g/mol
• Exact Mass: 1471.91
• IUPAC Name: 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide
• SMILES: COc1cccc2[nH]cc(CC3C(=O)NC(C(C)C)C(=O)NC(C(O)c4ccccc4)C(=O)NC(C(C)C)C(=O)OC(C)C(NC(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N3C)c12
• InChI: InChI=1S/C76H121N13O16/c1-37(2)34-50-65(92)80-57(41(9)10)73(100)88(23)62(44(15)16)75(102)87(22)51(35-48-36-77-49-32-29-33-52(104-25)53(48)49)66(93)78-54(38(3)4)68(95)84-60(64(91)47-30-27-26-28-31-47)69(96)82-58(42(11)12)76(103)105-46(18)59(83-67(94)55(39(5)6)79-70(97)61(43(13)14)85(19)20)74(101)89(24)63(45(17)90)71(98)81-56(40(7)8)72(99)86(50)21/h26-33,36-46,50-51,54-64,77,90-91H,34-35H2,1-25H3,(H,78,93)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,84,95)
• InChIKey: ZPVRUILMJQYFOY-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 379.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.88
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide?

The IUPAC name of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide (CID 135302573) is 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide.

What is the SMILES notation for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide?

The canonical SMILES for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide is COc1cccc2[nH]cc(CC3C(=O)NC(C(C)C)C(=O)NC(C(O)c4ccccc4)C(=O)NC(C(C)C)C(=O)OC(C)C(NC(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C)C(=O)N(C)C(C(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)N3C)c12.

What is the InChIKey of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide?

The InChIKey is ZPVRUILMJQYFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H121N13O16/c1-37(2)34-50-65(92)80-57(41(9)10)73(100)88(23)62(44(15)16)75(102)87(22)51(35-48-36-77-49-32-29-33-52(104-25)53(48)49)66(93)78-54(38(3)4)68(95)84-60(64(91)47-30-27-26-28-31-47)69(96)82-58(42(11)12)76(103)105-46(18)59(83-67(94)55(39(5)6)79-70(97)61(43(13)14)85(19)20)74(101)89(24)63(45(17)90)71(98)81-56(40(7)8)72(99)86(50)21/h26-33,36-46,50-51,54-64,77,90-91H,34-35H2,1-25H3,(H,78,93)(H,79,97)(H,80,92)(H,81,98)(H,82,96)(H,83,94)(H,84,95).

What are the key properties of 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide?

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide has a molecular weight of 1472.88 g/mol, XLogP of 3.05, 20 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[27-(1-hydroxyethyl)-6-[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-methylbutanamide is sourced from PubChem (CID 135302573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).