2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C67H104N6O21 — CID 174244639

About 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 174244639) has the molecular formula C67H104N6O21 and a molecular weight of 1329.59 g/mol. Its IUPAC name is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 174244639
• Molecular Formula: C67H104N6O21
• Molecular Weight: 1329.59 g/mol
• Exact Mass: 1328.73
• IUPAC Name: 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCCOCCOCCOCCn1c(C(=O)OCC)cc2c(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)NC(Cc3ccccc3)C(=O)O)OC)C(C)C)C(C)C)ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c21
• InChI: InChI=1S/C67H104N6O21/c1-14-28-88-30-32-90-33-31-89-29-27-73-48(65(84)91-16-3)35-45-44(24-25-49(56(45)73)93-66-59(78)58(77)57(76)51(37-74)94-66)38-92-67(85)71(11)54(40(6)7)62(80)69-53(39(4)5)63(81)70(10)55(41(8)15-2)50(86-12)36-52(75)72-26-20-23-47(72)60(87-13)42(9)61(79)68-46(64(82)83)34-43-21-18-17-19-22-43/h17-19,21-22,24-25,35,39-42,46-47,50-51,53-55,57-60,66,74,76-78H,14-16,20,23,26-34,36-38H2,1-13H3,(H,68,79)(H,69,80)(H,82,83)/t41?,42-,46?,47+,50-,51-,53+,54+,55+,57+,58+,59-,60-,66-/m1/s1
• InChIKey: WQGMGLOYZRXHGA-ILNDNBDKSA-N
• XLogP: 3.92
• TPSA: 342.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 174244639) is 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CCCOCCOCCOCCn1c(C(=O)OCC)cc2c(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H](C(C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)NC(Cc3ccccc3)C(=O)O)OC)C(C)C)C(C)C)ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c21.

What is the InChIKey of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is WQGMGLOYZRXHGA-ILNDNBDKSA-N. The full InChI is InChI=1S/C67H104N6O21/c1-14-28-88-30-32-90-33-31-89-29-27-73-48(65(84)91-16-3)35-45-44(24-25-49(56(45)73)93-66-59(78)58(77)57(76)51(37-74)94-66)38-92-67(85)71(11)54(40(6)7)62(80)69-53(39(4)5)63(81)70(10)55(41(8)15-2)50(86-12)36-52(75)72-26-20-23-47(72)60(87-13)42(9)61(79)68-46(64(82)83)34-43-21-18-17-19-22-43/h17-19,21-22,24-25,35,39-42,46-47,50-51,53-55,57-60,66,74,76-78H,14-16,20,23,26-34,36-38H2,1-13H3,(H,68,79)(H,69,80)(H,82,83)/t41?,42-,46?,47+,50-,51-,53+,54+,55+,57+,58+,59-,60-,66-/m1/s1.

What are the key properties of 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1329.59 g/mol, XLogP of 3.92, 39 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[[(2S)-2-[[2-ethoxycarbonyl-1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-4-yl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174244639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).