[4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate

C54H86Br2N10O11S — CID 123547739

About [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate

[4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 123547739) has the molecular formula C54H86Br2N10O11S and a molecular weight of 1243.22 g/mol. Its IUPAC name is [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 123547739
• Molecular Formula: C54H86Br2N10O11S
• Molecular Weight: 1243.22 g/mol
• Exact Mass: 1240.46
• IUPAC Name: [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(Cn3nnc(CBr)c3CBr)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C54H86Br2N10O11S/c1-13-34(6)48(63(10)53(71)46(32(2)3)58-52(70)47(33(4)5)62(8)9)44(75-11)28-45(67)65-24-14-15-42(65)49(76-12)35(7)50(68)57-40(51(69)60-78(73,74)39-20-21-39)27-36-16-18-38(19-17-36)77-54(72)64-25-22-37(23-26-64)31-66-43(30-56)41(29-55)59-61-66/h16-19,32-35,37,39-40,42,44,46-49H,13-15,20-31H2,1-12H3,(H,57,68)(H,58,70)(H,60,69)
• InChIKey: BHYJWWNELDWRJX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 244.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.22
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate (CID 123547739) is [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccc(OC(=O)N2CCC(Cn3nnc(CBr)c3CBr)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.

What is the InChIKey of [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is BHYJWWNELDWRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86Br2N10O11S/c1-13-34(6)48(63(10)53(71)46(32(2)3)58-52(70)47(33(4)5)62(8)9)44(75-11)28-45(67)65-24-14-15-42(65)49(76-12)35(7)50(68)57-40(51(69)60-78(73,74)39-20-21-39)27-36-16-18-38(19-17-36)77-54(72)64-25-22-37(23-26-64)31-66-43(30-56)41(29-55)59-61-66/h16-19,32-35,37,39-40,42,44,46-49H,13-15,20-31H2,1-12H3,(H,57,68)(H,58,70)(H,60,69).

What are the key properties of [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate?

[4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1243.22 g/mol, XLogP of 5.26, 28 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(cyclopropylsulfonylamino)-2-[[3-[1-[4-[[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-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123547739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).