(2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C54H88N10O12S — CID 144873891

About (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

(2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 144873891) has the molecular formula C54H88N10O12S and a molecular weight of 1101.42 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 144873891
• Molecular Formula: C54H88N10O12S
• Molecular Weight: 1101.42 g/mol
• Exact Mass: 1100.63
• IUPAC Name: (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2O)C(C)C)cc1
• InChI: InChI=1S/C54H88N10O12S/c1-33(2)40(63(14)50(72)45(52(6,7)8)60-48(70)39-19-15-16-27-62(39)13)28-35(5)46(68)61-77(74,75)37-22-20-36(21-23-37)57-47(69)38(18-17-26-56-51(55)73)58-49(71)44(34(3)4)59-41(65)29-53(9,10)31-76-32-54(11,12)30-64-42(66)24-25-43(64)67/h20-25,28,33-34,38-40,42,44-45,66H,15-19,26-27,29-32H2,1-14H3,(H,57,69)(H,58,71)(H,59,65)(H,60,70)(H,61,68)(H3,55,56,73)/b35-28+/t38-,39+,40+,42?,44-,45+/m0/s1
• InChIKey: LCMDPORZFZRDKB-TZGOWNHESA-N
• XLogP: 3.12
• TPSA: 308.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.42
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 144873891) is (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CC(C)(C)COCC(C)(C)CN2C(=O)C=CC2O)C(C)C)cc1.

What is the InChIKey of (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is LCMDPORZFZRDKB-TZGOWNHESA-N. The full InChI is InChI=1S/C54H88N10O12S/c1-33(2)40(63(14)50(72)45(52(6,7)8)60-48(70)39-19-15-16-27-62(39)13)28-35(5)46(68)61-77(74,75)37-22-20-36(21-23-37)57-47(69)38(18-17-26-56-51(55)73)58-49(71)44(34(3)4)59-41(65)29-53(9,10)31-76-32-54(11,12)30-64-42(66)24-25-43(64)67/h20-25,28,33-34,38-40,42,44-45,66H,15-19,26-27,29-32H2,1-14H3,(H,57,69)(H,58,71)(H,59,65)(H,60,70)(H,61,68)(H3,55,56,73)/b35-28+/t38-,39+,40+,42?,44-,45+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

(2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 1101.42 g/mol, XLogP of 3.12, 27 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[[(E,3S)-6-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[4-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethylpropoxy]-3,3-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]sulfonylamino]-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 144873891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).