(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

C58H90N14O16 — CID 100928057

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (PubChem CID 100928057) has the molecular formula C58H90N14O16 and a molecular weight of 1239.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
• PubChem CID: 100928057
• Molecular Formula: C58H90N14O16
• Molecular Weight: 1239.44 g/mol
• Exact Mass: 1238.67
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C58H90N14O16/c1-11-31(6)48(66-35(10)74)56(86)63-28-44(78)70-46(29(2)3)55(85)62-26-43(77)64-33(8)51(81)68-41(24-36-15-19-38(75)20-16-36)52(82)61-27-45(79)71-49(34(9)73)58(88)72-47(30(4)5)57(87)69-42(25-37-17-21-39(76)22-18-37)54(84)67-40(14-12-13-23-59)53(83)65-32(7)50(60)80/h15-22,29-34,40-42,46-49,73,75-76H,11-14,23-28,59H2,1-10H3,(H2,60,80)(H,61,82)(H,62,85)(H,63,86)(H,64,77)(H,65,83)(H,66,74)(H,67,84)(H,68,81)(H,69,87)(H,70,78)(H,71,79)(H,72,88)/t31-,32-,33-,34+,40-,41-,42-,46-,47-,48-,49-/m0/s1
• InChIKey: UPZSJUIPRZUNTQ-HIUOOFNRSA-N
• XLogP: -3.99
• TPSA: 479.00 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.44
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	17
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-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (CID 100928057) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

The InChIKey is UPZSJUIPRZUNTQ-HIUOOFNRSA-N. The full InChI is InChI=1S/C58H90N14O16/c1-11-31(6)48(66-35(10)74)56(86)63-28-44(78)70-46(29(2)3)55(85)62-26-43(77)64-33(8)51(81)68-41(24-36-15-19-38(75)20-16-36)52(82)61-27-45(79)71-49(34(9)73)58(88)72-47(30(4)5)57(87)69-42(25-37-17-21-39(76)22-18-37)54(84)67-40(14-12-13-23-59)53(83)65-32(7)50(60)80/h15-22,29-34,40-42,46-49,73,75-76H,11-14,23-28,59H2,1-10H3,(H2,60,80)(H,61,82)(H,62,85)(H,63,86)(H,64,77)(H,65,83)(H,66,74)(H,67,84)(H,68,81)(H,69,87)(H,70,78)(H,71,79)(H,72,88)/t31-,32-,33-,34+,40-,41-,42-,46-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide has a molecular weight of 1239.44 g/mol, XLogP of -3.99, 37 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-amino-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 100928057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).