(2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C70H108N18O24S2 — CID 73356039

About (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 73356039) has the molecular formula C70H108N18O24S2 and a molecular weight of 1649.87 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 73356039
• Molecular Formula: C70H108N18O24S2
• Molecular Weight: 1649.87 g/mol
• Exact Mass: 1648.72
• IUPAC Name: (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@H](C)O
• InChI: InChI=1S/C70H108N18O24S2/c1-35(93)53(69(111)85-25-9-15-47(85)59(101)77-41(31-91)63(105)81-21-5-13-45(81)57(99)75-39(29-89)55(71)97)79-61(103)49-17-7-23-83(49)67(109)51-19-11-27-87(51)65(107)43(73-37(3)95)33-113-114-34-44(74-38(4)96)66(108)88-28-12-20-52(88)68(110)84-24-8-18-50(84)62(104)80-54(36(2)94)70(112)86-26-10-16-48(86)60(102)78-42(32-92)64(106)82-22-6-14-46(82)58(100)76-40(30-90)56(72)98/h35-36,39-54,89-94H,5-34H2,1-4H3,(H2,71,97)(H2,72,98)(H,73,95)(H,74,96)(H,75,99)(H,76,100)(H,77,101)(H,78,102)(H,79,103)(H,80,104)/t35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: KQLXOHITIPXTEO-FGKJEWKXSA-N
• XLogP: -10.08
• TPSA: 602.84 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1649.87
LogP ≤ 5	-10.08
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 73356039) is (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@H](C)O.

What is the InChIKey of (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is KQLXOHITIPXTEO-FGKJEWKXSA-N. The full InChI is InChI=1S/C70H108N18O24S2/c1-35(93)53(69(111)85-25-9-15-47(85)59(101)77-41(31-91)63(105)81-21-5-13-45(81)57(99)75-39(29-89)55(71)97)79-61(103)49-17-7-23-83(49)67(109)51-19-11-27-87(51)65(107)43(73-37(3)95)33-113-114-34-44(74-38(4)96)66(108)88-28-12-20-52(88)68(110)84-24-8-18-50(84)62(104)80-54(36(2)94)70(112)86-26-10-16-48(86)60(102)78-42(32-92)64(106)82-22-6-14-46(82)58(100)76-40(30-90)56(72)98/h35-36,39-54,89-94H,5-34H2,1-4H3,(H2,71,97)(H2,72,98)(H,73,95)(H,74,96)(H,75,99)(H,76,100)(H,77,101)(H,78,102)(H,79,103)(H,80,104)/t35-,36-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1649.87 g/mol, XLogP of -10.08, 35 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-1-[(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[(2S)-2-[(2S)-2-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]-N-[(2S,3S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73356039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).