(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C64H103N9O13S — CID 10214063

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 10214063) has the molecular formula C64H103N9O13S and a molecular weight of 1238.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 10214063
• Molecular Formula: C64H103N9O13S
• Molecular Weight: 1238.64 g/mol
• Exact Mass: 1237.74
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C64H103N9O13S/c1-8-9-10-11-12-13-14-15-16-17-18-24-55(77)66-50(37-41(2)3)58(79)67-48(33-36-87-7)57(78)71-53(40-45-27-31-47(76)32-28-45)63(84)73-35-21-23-54(73)61(82)72-56(43(6)74)62(83)70-52(39-44-25-29-46(75)30-26-44)60(81)69-51(38-42(4)5)59(80)68-49(64(85)86)22-19-20-34-65/h25-32,41-43,48-54,56,74-76H,8-24,33-40,65H2,1-7H3,(H,66,77)(H,67,79)(H,68,80)(H,69,81)(H,70,83)(H,71,78)(H,72,82)(H,85,86)/t43-,48+,49+,50+,51+,52+,53+,54+,56+/m1/s1
• InChIKey: BXHJOGZDNLPWGX-XYENKAGKSA-N
• XLogP: 5.41
• TPSA: 348.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 43
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1238.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 10214063) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

The InChIKey is BXHJOGZDNLPWGX-XYENKAGKSA-N. The full InChI is InChI=1S/C64H103N9O13S/c1-8-9-10-11-12-13-14-15-16-17-18-24-55(77)66-50(37-41(2)3)58(79)67-48(33-36-87-7)57(78)71-53(40-45-27-31-47(76)32-28-45)63(84)73-35-21-23-54(73)61(82)72-56(43(6)74)62(83)70-52(39-44-25-29-46(75)30-26-44)60(81)69-51(38-42(4)5)59(80)68-49(64(85)86)22-19-20-34-65/h25-32,41-43,48-54,56,74-76H,8-24,33-40,65H2,1-7H3,(H,66,77)(H,67,79)(H,68,80)(H,69,81)(H,70,83)(H,71,78)(H,72,82)(H,85,86)/t43-,48+,49+,50+,51+,52+,53+,54+,56+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 1238.64 g/mol, XLogP of 5.41, 43 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 10214063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).