[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate

C55H95N9O15 — CID 138705309

About [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate (PubChem CID 138705309) has the molecular formula C55H95N9O15 and a molecular weight of 1122.41 g/mol. Its IUPAC name is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate
• PubChem CID: 138705309
• Molecular Formula: C55H95N9O15
• Molecular Weight: 1122.41 g/mol
• Exact Mass: 1121.69
• IUPAC Name: [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate
• SMILES: CCC(CO)OC(COC(=O)NCCC(=O)NNC(=O)OCCCNC(=O)[C@H](Cc1ccccc1)NC(=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@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)OC
• InChI: InChI=1S/C55H95N9O15/c1-15-36(7)48(63(11)53(71)46(34(3)4)59-52(70)47(35(5)6)62(9)10)42(74-12)31-44(67)64-28-20-24-41(64)49(76-14)37(8)50(68)58-40(30-38-22-18-17-19-23-38)51(69)56-26-21-29-77-55(73)61-60-43(66)25-27-57-54(72)78-33-45(75-13)79-39(16-2)32-65/h17-19,22-23,34-37,39-42,45-49,65H,15-16,20-21,24-33H2,1-14H3,(H,56,69)(H,57,72)(H,58,68)(H,59,70)(H,60,66)(H,61,73)/t36-,37+,39?,40-,41-,42+,45?,46-,47-,48-,49+/m0/s1
• InChIKey: LKJJYSFIMVYBMK-OVNLDLIMSA-N
• XLogP: 2.50
• TPSA: 294.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.41
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate?

The IUPAC name of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate (CID 138705309) is [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate.

What is the SMILES notation for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate?

The canonical SMILES for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate is CCC(CO)OC(COC(=O)NCCC(=O)NNC(=O)OCCCNC(=O)[C@H](Cc1ccccc1)NC(=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@@H](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] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate?

The InChIKey is LKJJYSFIMVYBMK-OVNLDLIMSA-N. The full InChI is InChI=1S/C55H95N9O15/c1-15-36(7)48(63(11)53(71)46(34(3)4)59-52(70)47(35(5)6)62(9)10)42(74-12)31-44(67)64-28-20-24-41(64)49(76-14)37(8)50(68)58-40(30-38-22-18-17-19-23-38)51(69)56-26-21-29-77-55(73)61-60-43(66)25-27-57-54(72)78-33-45(75-13)79-39(16-2)32-65/h17-19,22-23,34-37,39-42,45-49,65H,15-16,20-21,24-33H2,1-14H3,(H,56,69)(H,57,72)(H,58,68)(H,59,70)(H,60,66)(H,61,73)/t36-,37+,39?,40-,41-,42+,45?,46-,47-,48-,49+/m0/s1.

What are the key properties of [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate?

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate has a molecular weight of 1122.41 g/mol, XLogP of 2.50, 35 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoyl]amino]propoxycarbonyl]hydrazinyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 138705309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).