[4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate

C55H90Br2N10O11S — CID 167083465

About [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate

[4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 167083465) has the molecular formula C55H90Br2N10O11S and a molecular weight of 1259.26 g/mol. Its IUPAC name is [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 167083465
• Molecular Formula: C55H90Br2N10O11S
• Molecular Weight: 1259.26 g/mol
• Exact Mass: 1256.49
• IUPAC Name: [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCC(C)S(=O)(=O)NC(=O)[C@H](Cc1ccc(OC(=O)N2CCC(Cn3nnc(CBr)c3CBr)CC2)cc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C55H90Br2N10O11S/c1-15-35(7)49(64(12)54(72)47(33(3)4)59-53(71)48(34(5)6)63(10)11)45(76-13)29-46(68)66-25-17-18-43(66)50(77-14)37(9)51(69)58-41(52(70)61-79(74,75)36(8)16-2)28-38-19-21-40(22-20-38)78-55(73)65-26-23-39(24-27-65)32-67-44(31-57)42(30-56)60-62-67/h19-22,33-37,39,41,43,45,47-50H,15-18,23-32H2,1-14H3,(H,58,69)(H,59,71)(H,61,70)/t35-,36?,37+,41-,43-,45+,47-,48-,49-,50+/m0/s1
• InChIKey: KQYIUKYFUSCYKV-UOTKTJQSSA-N
• XLogP: 5.90
• TPSA: 244.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.26
LogP ≤ 5	5.90
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-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate (CID 167083465) is [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate is CCC(C)S(=O)(=O)NC(=O)[C@H](Cc1ccc(OC(=O)N2CCC(Cn3nnc(CBr)c3CBr)CC2)cc1)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)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-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is KQYIUKYFUSCYKV-UOTKTJQSSA-N. The full InChI is InChI=1S/C55H90Br2N10O11S/c1-15-35(7)49(64(12)54(72)47(33(3)4)59-53(71)48(34(5)6)63(10)11)45(76-13)29-46(68)66-25-17-18-43(66)50(77-14)37(9)51(69)58-41(52(70)61-79(74,75)36(8)16-2)28-38-19-21-40(22-20-38)78-55(73)65-26-23-39(24-27-65)32-67-44(31-57)42(30-56)60-62-67/h19-22,33-37,39,41,43,45,47-50H,15-18,23-32H2,1-14H3,(H,58,69)(H,59,71)(H,61,70)/t35-,36?,37+,41-,43-,45+,47-,48-,49-,50+/m0/s1.

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

[4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1259.26 g/mol, XLogP of 5.90, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-(butan-2-ylsulfonylamino)-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]-3-oxopropyl]phenyl] 4-[[4,5-bis(bromomethyl)triazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 167083465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).