(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C52H83N10O14P — CID 157022185

About (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 157022185) has the molecular formula C52H83N10O14P and a molecular weight of 1103.27 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 157022185
• Molecular Formula: C52H83N10O14P
• Molecular Weight: 1103.27 g/mol
• Exact Mass: 1102.58
• IUPAC Name: (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
• SMILES: C#CC(=O)NNP(=O)(NCCOCCOCCC(=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)O)OC)C(C)C)C(C)C)NNC(=O)C#C
• InChI: InChI=1S/C52H83N10O14P/c1-14-35(8)47(40(73-12)32-44(66)62-26-20-23-39(62)48(74-13)36(9)49(67)54-38(52(70)71)31-37-21-18-17-19-22-37)61(11)51(69)45(33(4)5)55-50(68)46(34(6)7)60(10)43(65)24-27-75-29-30-76-28-25-53-77(72,58-56-41(63)15-2)59-57-42(64)16-3/h2-3,17-19,21-22,33-36,38-40,45-48H,14,20,23-32H2,1,4-13H3,(H,54,67)(H,55,68)(H,56,63)(H,57,64)(H,70,71)(H3,53,58,59,72)/t35-,36+,38-,39-,40+,45-,46-,47-,48+/m0/s1
• InChIKey: LZCJIWPGQVXTTN-YBKVMNJYSA-N
• XLogP: 0.97
• TPSA: 304.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 35
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.27
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 157022185) is (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is C#CC(=O)NNP(=O)(NCCOCCOCCC(=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)O)OC)C(C)C)C(C)C)NNC(=O)C#C.

What is the InChIKey of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LZCJIWPGQVXTTN-YBKVMNJYSA-N. The full InChI is InChI=1S/C52H83N10O14P/c1-14-35(8)47(40(73-12)32-44(66)62-26-20-23-39(62)48(74-13)36(9)49(67)54-38(52(70)71)31-37-21-18-17-19-22-37)61(11)51(69)45(33(4)5)55-50(68)46(34(6)7)60(10)43(65)24-27-75-29-30-76-28-25-53-77(72,58-56-41(63)15-2)59-57-42(64)16-3/h2-3,17-19,21-22,33-36,38-40,45-48H,14,20,23-32H2,1,4-13H3,(H,54,67)(H,55,68)(H,56,63)(H,57,64)(H,70,71)(H3,53,58,59,72)/t35-,36+,38-,39-,40+,45-,46-,47-,48+/m0/s1.

What are the key properties of (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1103.27 g/mol, XLogP of 0.97, 35 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 157022185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).