[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate — IUPAC name, SMILES, InChIKey & properties

Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate (PubChem CID 90145254) has the molecular formula C54H92N6O14 and a molecular weight of 1049.36 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Name	[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate
PubChem CID	90145254
Molecular Formula	C54H92N6O14
Molecular Weight	1049.36 g/mol
Exact Mass	1048.67
IUPAC Name	[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate
SMILES	CCC(CO)OC(COC(=O)CCCC(=O)NCC(=O)OC(c1ccccc1)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC
InChI	InChI=1S/C54H92N6O14/c1-16-35(7)49(59(12)54(68)47(33(3)4)57-53(67)48(34(5)6)58(10)11)41(69-13)29-43(63)60-28-22-25-40(60)50(71-15)36(8)52(66)56-37(9)51(38-23-19-18-20-24-38)74-45(65)30-55-42(62)26-21-27-44(64)72-32-46(70-14)73-39(17-2)31-61/h18-20,23-24,33-37,39-41,46-51,61H,16-17,21-22,25-32H2,1-15H3,(H,55,62)(H,56,66)(H,57,67)/t35-,36+,37+,39?,40-,41+,46?,47?,48-,49?,50+,51?/m0/s1
InChIKey	QPSZMSPVNWFWBX-MRKHFLMUSA-N
XLogP	4.01
TPSA	240.91 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	34
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.36
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate?

The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate (CID 90145254) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate.

What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate?

The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate is CCC(CO)OC(COC(=O)CCCC(=O)NCC(=O)OC(c1ccccc1)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)C(NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC.

What is the InChIKey of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate?

The InChIKey is QPSZMSPVNWFWBX-MRKHFLMUSA-N. The full InChI is InChI=1S/C54H92N6O14/c1-16-35(7)49(59(12)54(68)47(33(3)4)57-53(67)48(34(5)6)58(10)11)41(69-13)29-43(63)60-28-22-25-40(60)50(71-15)36(8)52(66)56-37(9)51(38-23-19-18-20-24-38)74-45(65)30-55-42(62)26-21-27-44(64)72-32-46(70-14)73-39(17-2)31-61/h18-20,23-24,33-37,39-41,46-51,61H,16-17,21-22,25-32H2,1-15H3,(H,55,62)(H,56,66)(H,57,67)/t35-,36+,37+,39?,40-,41+,46?,47?,48-,49?,50+,51?/m0/s1.

What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate?

Where does this data come from?

All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[2-[(2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-2-oxoethyl]amino]-5-oxopentanoate is sourced from PubChem (CID 90145254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).