3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid

C79H117N15O19 — CID 162224219

About 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid

3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid (PubChem CID 162224219) has the molecular formula C79H117N15O19 and a molecular weight of 1580.89 g/mol. Its IUPAC name is 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid
• PubChem CID: 162224219
• Molecular Formula: C79H117N15O19
• Molecular Weight: 1580.89 g/mol
• Exact Mass: 1579.87
• IUPAC Name: 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid
• SMILES: CC(=O)CN[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NC[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NNC(Cc2ccc(O)cc2)C(=O)C(=O)[C@H](CCC(=O)O)NC1=O
• InChI: InChI=1S/C79H117N15O19/c1-43(2)36-54-42-84-58(30-32-62(80)97)67(103)66(102)48(7)87-75(111)61(38-53-41-83-57-25-21-20-24-56(53)57)94-93-60(37-52-26-28-55(96)29-27-52)69(105)68(104)59(31-33-63(98)99)91-76(112)78(11,85-40-45(4)95)34-22-18-16-14-13-15-17-19-23-35-79(12,92-74(54)110)77(113)90-51(10)73(109)89-50(9)72(108)88-49(8)71(107)86-47(6)65(101)64(100)46(5)82-39-44(3)70(81)106/h15,17,20-21,24-29,41,43-44,46-51,54,58-61,82-85,93-94,96H,13-14,16,18-19,22-23,30-40,42H2,1-12H3,(H2,80,97)(H2,81,106)(H,86,107)(H,87,111)(H,88,108)(H,89,109)(H,90,113)(H,91,112)(H,92,110)(H,98,99)/b17-15-/t44-,46-,47-,48?,49?,50-,51?,54+,58-,59-,60?,61-,78+,79-/m0/s1
• InChIKey: ZUNNUVVXLQTDDV-OWPBLVDGSA-N
• XLogP: 0.66
• TPSA: 542.84 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.89
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid (CID 162224219) is 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid is CC(=O)CN[C@]1(C)CCCCCC/C=C\CCC[C@@](C)(C(=O)NC(C)C(=O)N[C@@H](C)C(=O)NC(C)C(=O)N[C@@H](C)C(=O)C(=O)[C@H](C)NC[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)CN[C@@H](CCC(N)=O)C(=O)C(=O)C(C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NNC(Cc2ccc(O)cc2)C(=O)C(=O)[C@H](CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid?

The InChIKey is ZUNNUVVXLQTDDV-OWPBLVDGSA-N. The full InChI is InChI=1S/C79H117N15O19/c1-43(2)36-54-42-84-58(30-32-62(80)97)67(103)66(102)48(7)87-75(111)61(38-53-41-83-57-25-21-20-24-56(53)57)94-93-60(37-52-26-28-55(96)29-27-52)69(105)68(104)59(31-33-63(98)99)91-76(112)78(11,85-40-45(4)95)34-22-18-16-14-13-15-17-19-23-35-79(12,92-74(54)110)77(113)90-51(10)73(109)89-50(9)72(108)88-49(8)71(107)86-47(6)65(101)64(100)46(5)82-39-44(3)70(81)106/h15,17,20-21,24-29,41,43-44,46-51,54,58-61,82-85,93-94,96H,13-14,16,18-19,22-23,30-40,42H2,1-12H3,(H2,80,97)(H2,81,106)(H,86,107)(H,87,111)(H,88,108)(H,89,109)(H,90,113)(H,91,112)(H,92,110)(H,98,99)/b17-15-/t44-,46-,47-,48?,49?,50-,51?,54+,58-,59-,60?,61-,78+,79-/m0/s1.

What are the key properties of 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid?

3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid has a molecular weight of 1580.89 g/mol, XLogP of 0.66, 30 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,9S,12R,15S,19E,27R,30S,33S)-15-[[1-[[(2S)-1-[[1-[[(2S,5S)-5-[[(2S)-3-amino-2-methyl-3-oxopropyl]amino]-3,4-dioxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-9-(3-amino-3-oxopropyl)-33-[(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-6,15,27-trimethyl-12-(2-methylpropyl)-4,7,8,13,28,31,32-heptaoxo-27-(2-oxopropylamino)-1,2,5,10,14,29-hexazacyclotritriacont-19-en-30-yl]propanoic acid is sourced from PubChem (CID 162224219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).