(2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide

C57H101N11O15S — CID 171487559

About (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide

(2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide (PubChem CID 171487559) has the molecular formula C57H101N11O15S and a molecular weight of 1212.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide
• PubChem CID: 171487559
• Molecular Formula: C57H101N11O15S
• Molecular Weight: 1212.56 g/mol
• Exact Mass: 1211.72
• IUPAC Name: (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
• InChI: InChI=1S/C57H101N11O15S/c1-15-38(8)50(67(12)56(75)48(36(4)5)64-55(74)49(37(6)7)66(10)11)44(79-13)34-46(70)68-27-17-19-43(68)51(80-14)39(9)52(71)65-84(77,78)41-22-20-40(21-23-41)61-53(72)42(18-16-26-60-57(59)76)62-54(73)47(35(2)3)63-45(69)24-28-81-30-32-83-33-31-82-29-25-58/h20-23,35-39,42-44,47-51H,15-19,24-34,58H2,1-14H3,(H,61,72)(H,62,73)(H,63,69)(H,64,74)(H,65,71)(H3,59,60,76)/t38-,39+,42-,43-,44+,47-,48-,49-,50-,51+/m0/s1
• InChIKey: LYMALNHYUCJWIS-UTZBJAQKSA-N
• XLogP: 1.55
• TPSA: 350.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1212.56
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide (CID 171487559) is (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCN)C(C)C)cc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide?

The InChIKey is LYMALNHYUCJWIS-UTZBJAQKSA-N. The full InChI is InChI=1S/C57H101N11O15S/c1-15-38(8)50(67(12)56(75)48(36(4)5)64-55(74)49(37(6)7)66(10)11)44(79-13)34-46(70)68-27-17-19-43(68)51(80-14)39(9)52(71)65-84(77,78)41-22-20-40(21-23-41)61-53(72)42(18-16-26-60-57(59)76)62-54(73)47(35(2)3)63-45(69)24-28-81-30-32-83-33-31-82-29-25-58/h20-23,35-39,42-44,47-51H,15-19,24-34,58H2,1-14H3,(H,61,72)(H,62,73)(H,63,69)(H,64,74)(H,65,71)(H3,59,60,76)/t38-,39+,42-,43-,44+,47-,48-,49-,50-,51+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide?

(2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide has a molecular weight of 1212.56 g/mol, XLogP of 1.55, 40 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-[[(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]sulfamoyl]phenyl]pentanamide is sourced from PubChem (CID 171487559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).