(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

C57H95N7O12 — CID 147794318

IUPAC(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
SMILESCC[C@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C(=O)CCOCCOCCNC(=O)CCn1c(CN(C)NC)cc2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C57H95N7O12/c1-15-39(7)54(49(73-13)35-52(69)64-26-19-22-46(64)55(74-14)40(8)47(65)33-41(16-2)57(71)72)62(12)56(70)44(37(3)4)34-48(66)53(38(5)6)61(11)51(68)24-28-75-30-31-76-29-25-59-50(67)23-27-63-43(36-60(10)58-9)32-42-20-17-18-21-45(42)63/h17-18,20-21,32,37-41,44,46,49,53-55,58H,15-16,19,22-31,33-36H2,1-14H3,(H,59,67)(H,71,72)/t39-,40-,41+,44?,46-,49+,53-,54-,55+/m0/s1
InChIKeyHKGHGVFFWXJJEP-ADUKMFKQSA-N
MW1070.42 g/mol
LogP5.84
Rot. Bonds37

About (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (PubChem CID 147794318) has the molecular formula C57H95N7O12 and a molecular weight of 1070.42 g/mol. Its IUPAC name is (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
PubChem CID147794318
Molecular FormulaC57H95N7O12
Molecular Weight1070.42 g/mol
Exact Mass1069.70
IUPAC Name(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
SMILESCC[C@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C(=O)CCOCCOCCNC(=O)CCn1c(CN(C)NC)cc2ccccc21)C(C)C)C(=O)O
InChIInChI=1S/C57H95N7O12/c1-15-39(7)54(49(73-13)35-52(69)64-26-19-22-46(64)55(74-14)40(8)47(65)33-41(16-2)57(71)72)62(12)56(70)44(37(3)4)34-48(66)53(38(5)6)61(11)51(68)24-28-75-30-31-76-29-25-59-50(67)23-27-63-43(36-60(10)58-9)32-42-20-17-18-21-45(42)63/h17-18,20-21,32,37-41,44,46,49,53-55,58H,15-16,19,22-31,33-36H2,1-14H3,(H,59,67)(H,71,72)/t39-,40-,41+,44?,46-,49+,53-,54-,55+/m0/s1
InChIKeyHKGHGVFFWXJJEP-ADUKMFKQSA-N
XLogP5.84
TPSA218.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.42
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid with MolForge

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Related Compounds

methyl (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-(5-methyl-4-oxohexanoyl)amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoate
CID 167672216
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[ethoxycarbonyl(methyl)amino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 58421809
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[6-(2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 160960677
(2R,5R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 159786884
ethyl N-[(6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 158248032
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 118121211
[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 126612815
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-5-benzyl-6-[2-[2-(1,3-dioxoisoindol-2-yl)oxyethoxy]ethylamino]-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 157473319
(2S,5S)-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-6-phenyl-3-sulfanylidenehexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
CID 159948144
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
CID 161282450
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;methane
CID 158939519
(2S,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-5-methyl-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 159212800

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
The IUPAC name of (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (CID 147794318) is (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
The canonical SMILES for (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is CC[C@H](CC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)C(CC(=O)[C@H](C(C)C)N(C)C(=O)CCOCCOCCNC(=O)CCn1c(CN(C)NC)cc2ccccc21)C(C)C)C(=O)O.
What is the InChIKey of (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
The InChIKey is HKGHGVFFWXJJEP-ADUKMFKQSA-N. The full InChI is InChI=1S/C57H95N7O12/c1-15-39(7)54(49(73-13)35-52(69)64-26-19-22-46(64)55(74-14)40(8)47(65)33-41(16-2)57(71)72)62(12)56(70)44(37(3)4)34-48(66)53(38(5)6)61(11)51(68)24-28-75-30-31-76-29-25-59-50(67)23-27-63-43(36-60(10)58-9)32-42-20-17-18-21-45(42)63/h17-18,20-21,32,37-41,44,46,49,53-55,58H,15-16,19,22-31,33-36H2,1-14H3,(H,59,67)(H,71,72)/t39-,40-,41+,44?,46-,49+,53-,54-,55+/m0/s1.
What are the key properties of (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid has a molecular weight of 1070.42 g/mol, XLogP of 5.84, 37 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(5S)-6-methyl-5-[methyl-[3-[2-[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]ethoxy]ethoxy]propanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 147794318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).