[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate

C53H87N7O12S — CID 138496639

About [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate

[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate (PubChem CID 138496639) has the molecular formula C53H87N7O12S and a molecular weight of 1046.38 g/mol. Its IUPAC name is [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate
• PubChem CID: 138496639
• Molecular Formula: C53H87N7O12S
• Molecular Weight: 1046.38 g/mol
• Exact Mass: 1045.61
• IUPAC Name: [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(C(=O)C(C)C)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C53H87N7O12S/c1-15-34(8)46(58(12)52(66)44(31(2)3)55-51(65)45(32(4)5)57(10)11)42(70-13)30-43(61)60-26-16-17-41(60)48(71-14)35(9)49(63)54-40(50(64)56-73(68,69)39-22-23-39)29-36-18-20-38(21-19-36)72-53(67)59-27-24-37(25-28-59)47(62)33(6)7/h18-21,31-35,37,39-42,44-46,48H,15-17,22-30H2,1-14H3,(H,54,63)(H,55,65)(H,56,64)/t34-,35+,40-,41-,42+,44-,45?,46-,48+/m0/s1
• InChIKey: NWQBFVPXEPNXIG-DINDNUGXSA-N
• XLogP: 4.41
• TPSA: 230.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.38
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate?

The IUPAC name of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate (CID 138496639) is [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate.

What is the SMILES notation for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate?

The canonical SMILES for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccc(OC(=O)N2CCC(C(=O)C(C)C)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate?

The InChIKey is NWQBFVPXEPNXIG-DINDNUGXSA-N. The full InChI is InChI=1S/C53H87N7O12S/c1-15-34(8)46(58(12)52(66)44(31(2)3)55-51(65)45(32(4)5)57(10)11)42(70-13)30-43(61)60-26-16-17-41(60)48(71-14)35(9)49(63)54-40(50(64)56-73(68,69)39-22-23-39)29-36-18-20-38(21-19-36)72-53(67)59-27-24-37(25-28-59)47(62)33(6)7/h18-21,31-35,37,39-42,44-46,48H,15-17,22-30H2,1-14H3,(H,54,63)(H,55,65)(H,56,64)/t34-,35+,40-,41-,42+,44-,45?,46-,48+/m0/s1.

What are the key properties of [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate?

[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate has a molecular weight of 1046.38 g/mol, XLogP of 4.41, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] 4-(2-methylpropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 138496639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).