4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane

C117H183Br4N19O25S2 — CID 161223880

About 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane

4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane (PubChem CID 161223880) has the molecular formula C117H183Br4N19O25S2 and a molecular weight of 2639.61 g/mol. Its IUPAC name is 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane.

Molecular Properties

• Compound Name: 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane
• PubChem CID: 161223880
• Molecular Formula: C117H183Br4N19O25S2
• Molecular Weight: 2639.61 g/mol
• Exact Mass: 2633.98
• IUPAC Name: 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane
• SMILES: BrCc1nnn(CC2CCNCC2)c1CBr.C.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(Cn3nnc(CBr)c3CBr)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.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)Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C55H87Br2N9O11S.C51H76N6O14S.C10H16Br2N4.CH4/c1-13-35(6)50(63(10)54(71)41(33(2)3)28-46(67)49(34(4)5)62(8)9)47(75-11)29-48(68)65-24-14-15-44(65)51(76-12)36(7)52(69)58-42(53(70)60-78(73,74)40-20-21-40)27-37-16-18-39(19-17-37)77-55(72)64-25-22-38(23-26-64)32-66-45(31-57)43(30-56)59-61-66;1-13-32(6)46(55(10)50(62)39(30(2)3)28-42(58)45(31(4)5)54(8)9)43(68-11)29-44(59)56-26-14-15-41(56)47(69-12)33(7)48(60)52-40(49(61)53-72(66,67)38-24-25-38)27-34-16-20-36(21-17-34)70-51(63)71-37-22-18-35(19-23-37)57(64)65;11-5-9-10(6-12)16(15-14-9)7-8-1-3-13-4-2-8;/h16-19,33-36,38,40-42,44,47,49-51H,13-15,20-32H2,1-12H3,(H,58,69)(H,60,70);16-23,30-33,38-41,43,45-47H,13-15,24-29H2,1-12H3,(H,52,60)(H,53,61);8,13H,1-7H2;1H4/t35-,36+,41-,42-,44-,47+,49-,50-,51+;32-,33+,39-,40-,41-,43+,45-,46-,47+;;/m00../s1
• InChIKey: UXWHWJUSOMBELD-AAWWFYFBSA-N
• XLogP: 14.60
• TPSA: 525.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 60
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2639.61
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane?

The IUPAC name of 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane (CID 161223880) is 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane.

What is the SMILES notation for 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane?

The canonical SMILES for 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane is BrCc1nnn(CC2CCNCC2)c1CBr.C.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(Cn3nnc(CBr)c3CBr)CC2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.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)Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)NS(=O)(=O)C1CC1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane?

The InChIKey is UXWHWJUSOMBELD-AAWWFYFBSA-N. The full InChI is InChI=1S/C55H87Br2N9O11S.C51H76N6O14S.C10H16Br2N4.CH4/c1-13-35(6)50(63(10)54(71)41(33(2)3)28-46(67)49(34(4)5)62(8)9)47(75-11)29-48(68)65-24-14-15-44(65)51(76-12)36(7)52(69)58-42(53(70)60-78(73,74)40-20-21-40)27-37-16-18-39(19-17-37)77-55(72)64-25-22-38(23-26-64)32-66-45(31-57)43(30-56)59-61-66;1-13-32(6)46(55(10)50(62)39(30(2)3)28-42(58)45(31(4)5)54(8)9)43(68-11)29-44(59)56-26-14-15-41(56)47(69-12)33(7)48(60)52-40(49(61)53-72(66,67)38-24-25-38)27-34-16-20-36(21-17-34)70-51(63)71-37-22-18-35(19-23-37)57(64)65;11-5-9-10(6-12)16(15-14-9)7-8-1-3-13-4-2-8;/h16-19,33-36,38,40-42,44,47,49-51H,13-15,20-32H2,1-12H3,(H,58,69)(H,60,70);16-23,30-33,38-41,43,45-47H,13-15,24-29H2,1-12H3,(H,52,60)(H,53,61);8,13H,1-7H2;1H4/t35-,36+,41-,42-,44-,47+,49-,50-,51+;32-,33+,39-,40-,41-,43+,45-,46-,47+;;/m00../s1.

What are the key properties of 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane?

4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane has a molecular weight of 2639.61 g/mol, XLogP of 14.60, 60 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine;[4-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-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-[(2S)-3-(cyclopropylsulfonylamino)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-(dimethylamino)-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-oxopropyl]phenyl] (4-nitrophenyl) carbonate;methane is sourced from PubChem (CID 161223880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).