methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde

C125H198F3N15O23 — CID 160719792

About methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 160719792) has the molecular formula C125H198F3N15O23 and a molecular weight of 2336.03 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160719792
• Molecular Formula: C125H198F3N15O23
• Molecular Weight: 2336.03 g/mol
• Exact Mass: 2334.47
• IUPAC Name: methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde
• 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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc1)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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)C(C)C.O=CC(F)(F)F
• InChI: InChI=1S/C62H99N7O11.C61H98N8O11.C2HF3O/c1-16-41(8)56(53(78-13)37-54(72)69-32-21-25-50(69)57(79-14)43(10)59(74)66-49(61(76)80-15)34-45-22-18-17-19-23-45)68(12)60(75)47(39(4)5)36-52(71)55(40(6)7)67(11)33-30-44-26-28-46(29-27-44)35-51(70)48(24-20-31-64-62(63)77)65-58(73)42(9)38(2)3;1-15-40(8)55(51(78-12)36-52(72)69-31-20-24-48(69)56(79-13)41(9)57(73)66-47(60(76)80-14)33-43-21-17-16-18-22-43)68(11)59(75)45(37(2)3)35-50(71)54(39(6)7)67(10)32-29-42-25-27-44(28-26-42)34-49(70)46(23-19-30-64-61(63)77)65-58(74)53(62)38(4)5;3-2(4,5)1-6/h17-19,22-23,26-29,38-43,47-50,53,55-57H,16,20-21,24-25,30-37H2,1-15H3,(H,65,73)(H,66,74)(H3,63,64,77);16-18,21-22,25-28,37-41,45-48,51,53-56H,15,19-20,23-24,29-36,62H2,1-14H3,(H,65,74)(H,66,73)(H3,63,64,77);1H/t41-,42-,43+,47-,48-,49-,50-,53+,55-,56-,57+;40-,41+,45-,46-,47-,48-,51+,53-,54-,55-,56+;/m00./s1
• InChIKey: RSYJVOJGKZZMQV-XPQWOZBPSA-N
• XLogP: 12.59
• TPSA: 515.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 26
• Rotatable Bonds: 70
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2336.03
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde (CID 160719792) is methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde 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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](C)C(C)C)cc1)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](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](N)C(C)C)cc1)C(C)C.O=CC(F)(F)F.

What is the InChIKey of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is RSYJVOJGKZZMQV-XPQWOZBPSA-N. The full InChI is InChI=1S/C62H99N7O11.C61H98N8O11.C2HF3O/c1-16-41(8)56(53(78-13)37-54(72)69-32-21-25-50(69)57(79-14)43(10)59(74)66-49(61(76)80-15)34-45-22-18-17-19-23-45)68(12)60(75)47(39(4)5)36-52(71)55(40(6)7)67(11)33-30-44-26-28-46(29-27-44)35-51(70)48(24-20-31-64-62(63)77)65-58(73)42(9)38(2)3;1-15-40(8)55(51(78-12)36-52(72)69-31-20-24-48(69)56(79-13)41(9)57(73)66-47(60(76)80-14)33-43-21-17-16-18-22-43)68(11)59(75)45(37(2)3)35-50(71)54(39(6)7)67(10)32-29-42-25-27-44(28-26-42)34-49(70)46(23-19-30-64-61(63)77)65-58(74)53(62)38(4)5;3-2(4,5)1-6/h17-19,22-23,26-29,38-43,47-50,53,55-57H,16,20-21,24-25,30-37H2,1-15H3,(H,65,73)(H,66,74)(H3,63,64,77);16-18,21-22,25-28,37-41,45-48,51,53-56H,15,19-20,23-24,29-36,62H2,1-14H3,(H,65,74)(H,66,73)(H3,63,64,77);1H/t41-,42-,43+,47-,48-,49-,50-,53+,55-,56-,57+;40-,41+,45-,46-,47-,48-,51+,53-,54-,55-,56+;/m00./s1.

What are the key properties of methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde?

methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 2336.03 g/mol, XLogP of 12.59, 70 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[2-[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]ethyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160719792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).