[4-[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]ethyl]phenyl] quinolin-3-yl hydrogen phosphate

C48H73N6O10P — CID 71465339

About [4-[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]ethyl]phenyl] quinolin-3-yl hydrogen phosphate

[4-[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]ethyl]phenyl] quinolin-3-yl hydrogen phosphate (PubChem CID 71465339) has the molecular formula C48H73N6O10P and a molecular weight of 925.12 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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen 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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen phosphate
• PubChem CID: 71465339
• Molecular Formula: C48H73N6O10P
• Molecular Weight: 925.12 g/mol
• Exact Mass: 924.51
• IUPAC Name: [4-[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]ethyl]phenyl] quinolin-3-yl hydrogen phosphate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(OP(=O)(O)Oc2cnc3ccccc3c2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C48H73N6O10P/c1-13-32(6)44(53(10)48(58)42(30(2)3)51-47(57)43(31(4)5)52(8)9)40(61-11)28-41(55)54-26-16-19-39(54)45(62-12)33(7)46(56)49-25-24-34-20-22-36(23-21-34)63-65(59,60)64-37-27-35-17-14-15-18-38(35)50-29-37/h14-15,17-18,20-23,27,29-33,39-40,42-45H,13,16,19,24-26,28H2,1-12H3,(H,49,56)(H,51,57)(H,59,60)/t32-,33+,39-,40+,42-,43-,44-,45+/m0/s1
• InChIKey: JLSLVLBXNFWZBO-YADJRODXSA-N
• XLogP: 6.10
• TPSA: 189.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.12
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen 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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen phosphate (CID 71465339) is [4-[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]ethyl]phenyl] quinolin-3-yl hydrogen 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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen 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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen phosphate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NCCc1ccc(OP(=O)(O)Oc2cnc3ccccc3c2)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen phosphate?

The InChIKey is JLSLVLBXNFWZBO-YADJRODXSA-N. The full InChI is InChI=1S/C48H73N6O10P/c1-13-32(6)44(53(10)48(58)42(30(2)3)51-47(57)43(31(4)5)52(8)9)40(61-11)28-41(55)54-26-16-19-39(54)45(62-12)33(7)46(56)49-25-24-34-20-22-36(23-21-34)63-65(59,60)64-37-27-35-17-14-15-18-38(35)50-29-37/h14-15,17-18,20-23,27,29-33,39-40,42-45H,13,16,19,24-26,28H2,1-12H3,(H,49,56)(H,51,57)(H,59,60)/t32-,33+,39-,40+,42-,43-,44-,45+/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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen phosphate?

[4-[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]ethyl]phenyl] quinolin-3-yl hydrogen phosphate has a molecular weight of 925.12 g/mol, XLogP of 6.10, 24 rotatable bonds, 3 hydrogen bond donors, and 11 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]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]ethyl]phenyl] quinolin-3-yl hydrogen phosphate is sourced from PubChem (CID 71465339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).