(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

C60H94N8O16S2 — CID 101339923

About (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (PubChem CID 101339923) has the molecular formula C60H94N8O16S2 and a molecular weight of 1247.59 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 101339923
• Molecular Formula: C60H94N8O16S2
• Molecular Weight: 1247.59 g/mol
• Exact Mass: 1246.62
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSC(=O)[C@@H](N)CCSC)NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C60H94N8O16S2/c1-17-34(2)46(54(77)78)67-50(73)40(29-36-21-19-18-20-22-36)62-49(72)42(31-45(69)70)63-52(75)44(33-86-55(79)39(61)27-28-85-16)65-53(76)47(35(3)82-58(7,8)9)68-51(74)43(32-81-57(4,5)6)64-48(71)41(66-56(80)84-60(13,14)15)30-37-23-25-38(26-24-37)83-59(10,11)12/h18-26,34-35,39-44,46-47H,17,27-33,61H2,1-16H3,(H,62,72)(H,63,75)(H,64,71)(H,65,76)(H,66,80)(H,67,73)(H,68,74)(H,69,70)(H,77,78)/t34-,35+,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1
• InChIKey: ABMURRLYJUDWLE-IPIVZPRISA-N
• XLogP: 4.42
• TPSA: 358.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.59
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid (CID 101339923) is (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSC(=O)[C@@H](N)CCSC)NC(=O)[C@@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)[C@@H](C)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

The InChIKey is ABMURRLYJUDWLE-IPIVZPRISA-N. The full InChI is InChI=1S/C60H94N8O16S2/c1-17-34(2)46(54(77)78)67-50(73)40(29-36-21-19-18-20-22-36)62-49(72)42(31-45(69)70)63-52(75)44(33-86-55(79)39(61)27-28-85-16)65-53(76)47(35(3)82-58(7,8)9)68-51(74)43(32-81-57(4,5)6)64-48(71)41(66-56(80)84-60(13,14)15)30-37-23-25-38(26-24-37)83-59(10,11)12/h18-26,34-35,39-44,46-47H,17,27-33,61H2,1-16H3,(H,62,72)(H,63,75)(H,64,71)(H,65,76)(H,66,80)(H,67,73)(H,68,74)(H,69,70)(H,77,78)/t34-,35+,39-,40-,41-,42-,43-,44-,46-,47-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 1247.59 g/mol, XLogP of 4.42, 33 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-3-[(2S)-2-amino-4-methylsulfanylbutanoyl]sulfanyl-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 101339923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).