prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate

C50H83N7O11 — CID 90090758

About prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate

prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 90090758) has the molecular formula C50H83N7O11 and a molecular weight of 958.25 g/mol. Its IUPAC name is prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 90090758
• Molecular Formula: C50H83N7O11
• Molecular Weight: 958.25 g/mol
• Exact Mass: 957.62
• IUPAC Name: prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C#CCOC(=O)NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)CC(OC)[C@H](C(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C50H83N7O11/c1-14-26-68-50(63)52-24-28-67-30-29-66-27-23-51-47(60)38(31-37-20-17-16-18-21-37)53-46(59)36(8)45(65-13)39-22-19-25-57(39)41(58)32-40(64-12)44(35(7)15-2)56(11)49(62)42(33(3)4)54-48(61)43(34(5)6)55(9)10/h1,16-18,20-21,33-36,38-40,42-45H,15,19,22-32H2,2-13H3,(H,51,60)(H,52,63)(H,53,59)(H,54,61)/t35?,36-,38+,39+,40?,42+,43+,44+,45-/m1/s1
• InChIKey: NDHLWWNOFXSAHJ-SYNVKQOHSA-N
• XLogP: 2.87
• TPSA: 206.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.25
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate (CID 90090758) is prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate is C#CCOC(=O)NCCOCCOCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)CC(OC)[C@H](C(C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is NDHLWWNOFXSAHJ-SYNVKQOHSA-N. The full InChI is InChI=1S/C50H83N7O11/c1-14-26-68-50(63)52-24-28-67-30-29-66-27-23-51-47(60)38(31-37-20-17-16-18-21-37)53-46(59)36(8)45(65-13)39-22-19-25-57(39)41(58)32-40(64-12)44(35(7)15-2)56(11)49(62)42(33(3)4)54-48(61)43(34(5)6)55(9)10/h1,16-18,20-21,33-36,38-40,42-45H,15,19,22-32H2,2-13H3,(H,51,60)(H,52,63)(H,53,59)(H,54,61)/t35?,36-,38+,39+,40?,42+,43+,44+,45-/m1/s1.

What are the key properties of prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate?

prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 958.25 g/mol, XLogP of 2.87, 31 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl N-[2-[2-[2-[[(2S)-2-[[(2R,3R)-3-[(2S)-1-[(4S)-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]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 90090758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).