[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

C102H179N13O33S2 — CID 158264133

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (PubChem CID 158264133) has the molecular formula C102H179N13O33S2 and a molecular weight of 2179.75 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

Molecular Properties

• Compound Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• PubChem CID: 158264133
• Molecular Formula: C102H179N13O33S2
• Molecular Weight: 2179.75 g/mol
• Exact Mass: 2178.22
• IUPAC Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCSSC)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H]([C@H](C)CC(=O)C2CCC[C@H]2[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)[C@@H](C)CC)C(C)C)C(C)C)cc1)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC
• InChI: InChI=1S/C70H114N10O16.C14H28N2O6S2.C11H21NO7.C7H16O4/c1-17-43(9)61(44(10)36-55(82)53-27-22-26-52(53)45(11)46(12)63(85)74-47(13)62(84)49-24-20-19-21-25-49)79(14)67(89)59(41(5)6)78-66(88)60(42(7)8)80(15)70(92)95-38-48-29-31-50(32-30-48)75-64(86)54(28-23-34-72-68(71)90)76-65(87)58(40(3)4)77-56(83)33-35-73-69(91)94-39-57(93-16)96-51(18-2)37-81;1-4-11(9-17)22-13(20-2)10-21-14(19)16-6-5-12(18)15-7-8-24-23-3;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;1-3-6(4-8)11-7(5-9)10-2/h19-21,24-25,29-32,40-47,51-54,57-62,81,84H,17-18,22-23,26-28,33-39H2,1-16H3,(H,73,91)(H,74,85)(H,75,86)(H,76,87)(H,77,83)(H,78,88)(H3,71,72,90);11,13,17H,4-10H2,1-3H3,(H,15,18)(H,16,19);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);6-9H,3-5H2,1-2H3/t43-,44+,45+,46+,47+,51?,52-,53?,54+,57?,58+,59-,60-,61-,62+;;;/m0.../s1
• InChIKey: GIFPEYLZNZXTRN-YFESSLRVSA-N
• XLogP: 7.38
• TPSA: 644.15 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 34
• Rotatable Bonds: 71
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2179.75
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol (CID 158264133) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol.

What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)NCCC(=O)NCCSSC)OC.CCC(CO)OC(COC(=O)NCCC(=O)N[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H]([C@H](C)CC(=O)C2CCC[C@H]2[C@H](C)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)[C@@H](C)CC)C(C)C)C(C)C)cc1)C(C)C)OC.CCC(CO)OC(COC(=O)NCCC(=O)O)OC.

What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

The InChIKey is GIFPEYLZNZXTRN-YFESSLRVSA-N. The full InChI is InChI=1S/C70H114N10O16.C14H28N2O6S2.C11H21NO7.C7H16O4/c1-17-43(9)61(44(10)36-55(82)53-27-22-26-52(53)45(11)46(12)63(85)74-47(13)62(84)49-24-20-19-21-25-49)79(14)67(89)59(41(5)6)78-66(88)60(42(7)8)80(15)70(92)95-38-48-29-31-50(32-30-48)75-64(86)54(28-23-34-72-68(71)90)76-65(87)58(40(3)4)77-56(83)33-35-73-69(91)94-39-57(93-16)96-51(18-2)37-81;1-4-11(9-17)22-13(20-2)10-21-14(19)16-6-5-12(18)15-7-8-24-23-3;1-3-8(6-13)19-10(17-2)7-18-11(16)12-5-4-9(14)15;1-3-6(4-8)11-7(5-9)10-2/h19-21,24-25,29-32,40-47,51-54,57-62,81,84H,17-18,22-23,26-28,33-39H2,1-16H3,(H,73,91)(H,74,85)(H,75,86)(H,76,87)(H,77,83)(H,78,88)(H3,71,72,90);11,13,17H,4-10H2,1-3H3,(H,15,18)(H,16,19);8,10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15);6-9H,3-5H2,1-2H3/t43-,44+,45+,46+,47+,51?,52-,53?,54+,57?,58+,59-,60-,61-,62+;;;/m0.../s1.

What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol?

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol has a molecular weight of 2179.75 g/mol, XLogP of 7.38, 71 rotatable bonds, 18 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(2S,3R)-4-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-3-methyl-4-oxobutan-2-yl]cyclopentyl]-3,5-dimethyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate;3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 158264133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).