methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

C56H90N8O14 — CID 159363128

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (PubChem CID 159363128) has the molecular formula C56H90N8O14 and a molecular weight of 1099.38 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• PubChem CID: 159363128
• Molecular Formula: C56H90N8O14
• Molecular Weight: 1099.38 g/mol
• Exact Mass: 1098.66
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
• SMILES: C#CC(=O)N(CCC(=O)NCCOCCO)CCC(=O)NC(C)C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C
• InChI: InChI=1S/C56H90N8O14/c1-15-37(7)50(43(75-12)34-47(69)64-27-20-23-42(64)51(76-13)38(8)52(70)59-41(56(74)77-14)33-40-21-18-17-19-22-40)62(11)55(73)48(35(3)4)60-53(71)49(36(5)6)61(10)54(72)39(9)58-45(67)25-29-63(46(68)16-2)28-24-44(66)57-26-31-78-32-30-65/h2,17-19,21-22,35-39,41-43,48-51,65H,15,20,23-34H2,1,3-14H3,(H,57,66)(H,58,67)(H,59,70)(H,60,71)/t37-,38+,39?,41-,42-,43+,48-,49+,50-,51+/m0/s1
• InChIKey: SDJWRYPWDORDFW-PAOANUOOSA-N
• XLogP: 1.30
• TPSA: 271.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.38
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate (CID 159363128) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is C#CC(=O)N(CCC(=O)NCCOCCO)CCC(=O)NC(C)C(=O)N(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

The InChIKey is SDJWRYPWDORDFW-PAOANUOOSA-N. The full InChI is InChI=1S/C56H90N8O14/c1-15-37(7)50(43(75-12)34-47(69)64-27-20-23-42(64)51(76-13)38(8)52(70)59-41(56(74)77-14)33-40-21-18-17-19-22-40)62(11)55(73)48(35(3)4)60-53(71)49(36(5)6)61(10)54(72)39(9)58-45(67)25-29-63(46(68)16-2)28-24-44(66)57-26-31-78-32-30-65/h2,17-19,21-22,35-39,41-43,48-51,65H,15,20,23-34H2,1,3-14H3,(H,57,66)(H,58,67)(H,59,70)(H,60,71)/t37-,38+,39?,41-,42-,43+,48-,49+,50-,51+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate has a molecular weight of 1099.38 g/mol, XLogP of 1.30, 34 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2R)-2-[2-[3-[[3-[2-(2-hydroxyethoxy)ethylamino]-3-oxopropyl]-prop-2-ynoylamino]propanoylamino]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 159363128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).