[4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate

C38H66N5O10P — CID 53327779

About [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate

[4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate (PubChem CID 53327779) has the molecular formula C38H66N5O10P and a molecular weight of 783.95 g/mol. Its IUPAC name is [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate
• PubChem CID: 53327779
• Molecular Formula: C38H66N5O10P
• Molecular Weight: 783.95 g/mol
• Exact Mass: 783.45
• IUPAC Name: [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(OP(=O)(O)O)cc1)OC
• InChI: InChI=1S/C38H66N5O10P/c1-12-25(6)33(41-37(46)32(23(2)3)40-38(47)34(24(4)5)42(8)9)30(51-10)22-31(44)43-21-13-14-29(43)35(52-11)26(7)36(45)39-20-19-27-15-17-28(18-16-27)53-54(48,49)50/h15-18,23-26,29-30,32-35H,12-14,19-22H2,1-11H3,(H,39,45)(H,40,47)(H,41,46)(H2,48,49,50)/t25-,26+,29-,30+,32-,33-,34-,35+/m0/s1
• InChIKey: MXPIQSWEIWWQJW-RVCRSAQYSA-N
• XLogP: 3.12
• TPSA: 196.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.95
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate (CID 53327779) is [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(OP(=O)(O)O)cc1)OC.

What is the InChIKey of [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate?

The InChIKey is MXPIQSWEIWWQJW-RVCRSAQYSA-N. The full InChI is InChI=1S/C38H66N5O10P/c1-12-25(6)33(41-37(46)32(23(2)3)40-38(47)34(24(4)5)42(8)9)30(51-10)22-31(44)43-21-13-14-29(43)35(52-11)26(7)36(45)39-20-19-27-15-17-28(18-16-27)53-54(48,49)50/h15-18,23-26,29-30,32-35H,12-14,19-22H2,1-11H3,(H,39,45)(H,40,47)(H,41,46)(H2,48,49,50)/t25-,26+,29-,30+,32-,33-,34-,35+/m0/s1.

What are the key properties of [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate?

[4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate has a molecular weight of 783.95 g/mol, XLogP of 3.12, 22 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 53327779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).