(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

C63H103N9O17S — CID 158467571

About (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide

(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (PubChem CID 158467571) has the molecular formula C63H103N9O17S and a molecular weight of 1290.63 g/mol. Its IUPAC name is (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 158467571
• Molecular Formula: C63H103N9O17S
• Molecular Weight: 1290.63 g/mol
• Exact Mass: 1289.72
• IUPAC Name: (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)c1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C63H103N9O17S/c1-15-42(8)58(70(12)62(81)46(39(2)3)37-50(74)57(41(6)7)69(10)11)51(85-13)38-55(78)71-28-17-19-48(71)59(86-14)43(9)60(79)68-90(83,84)45-22-20-44(21-23-45)36-49(73)47(18-16-27-65-63(64)82)66-61(80)56(40(4)5)67-52(75)26-30-87-32-34-89-35-33-88-31-29-72-53(76)24-25-54(72)77/h20-25,39-43,46-48,51,56-59H,15-19,26-38H2,1-14H3,(H,66,80)(H,67,75)(H,68,79)(H3,64,65,82)/t42?,43-,46+,47+,48+,51-,56+,57+,58+,59-/m1/s1
• InChIKey: HFYFCJJVSZFPEL-LRHKFOHGSA-N
• XLogP: 2.78
• TPSA: 338.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1290.63
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide (CID 158467571) is (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is CCC(C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)c1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)C=CC2=O)C(C)C)cc1)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 (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is HFYFCJJVSZFPEL-LRHKFOHGSA-N. The full InChI is InChI=1S/C63H103N9O17S/c1-15-42(8)58(70(12)62(81)46(39(2)3)37-50(74)57(41(6)7)69(10)11)51(85-13)38-55(78)71-28-17-19-48(71)59(86-14)43(9)60(79)68-90(83,84)45-22-20-44(21-23-45)36-49(73)47(18-16-27-65-63(64)82)66-61(80)56(40(4)5)67-52(75)26-30-87-32-34-89-35-33-88-31-29-72-53(76)24-25-54(72)77/h20-25,39-43,46-48,51,56-59H,15-19,26-38H2,1-14H3,(H,66,80)(H,67,75)(H,68,79)(H3,64,65,82)/t42?,43-,46+,47+,48+,51-,56+,57+,58+,59-/m1/s1.

What are the key properties of (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide?

(2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 1290.63 g/mol, XLogP of 2.78, 43 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-5-(dimethylamino)-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 158467571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).