(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

C75H129N11O23S — CID 171782501

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (PubChem CID 171782501) has the molecular formula C75H129N11O23S and a molecular weight of 1584.98 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• PubChem CID: 171782501
• Molecular Formula: C75H129N11O23S
• Molecular Weight: 1584.98 g/mol
• Exact Mass: 1583.90
• IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)CCNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C75H129N11O23S/c1-15-52(6)66(72(95)86(13)61(50(2)3)46-62(109-55(9)87)71-82-60(49-110-71)69(93)81-57(44-53(7)73(96)97)45-56-19-21-58(88)22-20-56)84-74(98)75(10,11)85(12)25-24-78-63(89)47-79-67(91)54(8)80-70(94)65(51(4)5)83-68(92)59(76)18-16-17-23-77-64(90)48-108-43-42-107-41-40-106-39-38-105-37-36-104-35-34-103-33-32-102-31-30-101-29-28-100-27-26-99-14/h19-22,49-54,57,59,61-62,65-66,88H,15-18,23-48,76H2,1-14H3,(H,77,90)(H,78,89)(H,79,91)(H,80,94)(H,81,93)(H,83,92)(H,84,98)(H,96,97)/t52-,53-,54-,57+,59-,61+,62+,65-,66-/m0/s1
• InChIKey: DEGNDMKAOFGJNF-PSUFRILPSA-N
• XLogP: 2.31
• TPSA: 442.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 64
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.98
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid (CID 171782501) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)CCNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C[C@H](C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

The InChIKey is DEGNDMKAOFGJNF-PSUFRILPSA-N. The full InChI is InChI=1S/C75H129N11O23S/c1-15-52(6)66(72(95)86(13)61(50(2)3)46-62(109-55(9)87)71-82-60(49-110-71)69(93)81-57(44-53(7)73(96)97)45-56-19-21-58(88)22-20-56)84-74(98)75(10,11)85(12)25-24-78-63(89)47-79-67(91)54(8)80-70(94)65(51(4)5)83-68(92)59(76)18-16-17-23-77-64(90)48-108-43-42-107-41-40-106-39-38-105-37-36-104-35-34-103-33-32-102-31-30-101-29-28-100-27-26-99-14/h19-22,49-54,57,59,61-62,65-66,88H,15-18,23-48,76H2,1-14H3,(H,77,90)(H,78,89)(H,79,91)(H,80,94)(H,81,93)(H,83,92)(H,84,98)(H,96,97)/t52-,53-,54-,57+,59-,61+,62+,65-,66-/m0/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid?

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid has a molecular weight of 1584.98 g/mol, XLogP of 2.31, 64 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]ethyl-methylamino]-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid is sourced from PubChem (CID 171782501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).