(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid

C₄₈H₆₃N₅O₁₃ — CID 169276611

About (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid

(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid (PubChem CID 169276611) has the molecular formula C₄₈H₆₃N₅O₁₃ and a molecular weight of 918.05 g/mol. Its IUPAC name is (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid
• PubChem CID: 169276611
• Molecular Formula: C₄₈H₆₃N₅O₁₃
• Molecular Weight: 918.05 g/mol
• Exact Mass: 917.44
• IUPAC Name: (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC12CC(Oc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)cc3)(C1)C2
• InChI: InChI=1S/C48H63N5O13/c1-26(55)51-33(6-4-5-17-49)41(62)50-21-38(59)52-34(13-14-39(60)61)42(63)53-46-23-47(24-46,25-46)65-30-10-7-27(8-11-30)43-64-37-19-32-31-12-9-28-18-29(56)15-16-44(28,2)40(31)35(57)20-45(32,3)48(37,66-43)36(58)22-54/h7-8,10-11,15-16,18,31-35,37,40,43,54,57H,4-6,9,12-14,17,19-25,49H2,1-3H3,(H,50,62)(H,51,55)(H,52,59)(H,53,63)(H,60,61)/t31-,32-,33-,34-,35-,37+,40+,43+,44-,45-,46?,47?,48+/m0/s1
• InChIKey: RAYYMAFEKPVKOJ-NQRGXDHCSA-N
• XLogP: 1.56
• TPSA: 282.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.05
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid (CID 169276611) is (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NC12CC(Oc3ccc([C@@H]4O[C@@H]5C[C@H]6[C@@H]7CCC8=CC(=O)C=C[C@]8(C)[C@H]7[C@@H](O)C[C@]6(C)[C@]5(C(=O)CO)O4)cc3)(C1)C2.

What is the InChIKey of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid?

The InChIKey is RAYYMAFEKPVKOJ-NQRGXDHCSA-N. The full InChI is InChI=1S/C48H63N5O13/c1-26(55)51-33(6-4-5-17-49)41(62)50-21-38(59)52-34(13-14-39(60)61)42(63)53-46-23-47(24-46,25-46)65-30-10-7-27(8-11-30)43-64-37-19-32-31-12-9-28-18-29(56)15-16-44(28,2)40(31)35(57)20-45(32,3)48(37,66-43)36(58)22-54/h7-8,10-11,15-16,18,31-35,37,40,43,54,57H,4-6,9,12-14,17,19-25,49H2,1-3H3,(H,50,62)(H,51,55)(H,52,59)(H,53,63)(H,60,61)/t31-,32-,33-,34-,35-,37+,40+,43+,44-,45-,46?,47?,48+/m0/s1.

What are the key properties of (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid?

(4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid has a molecular weight of 918.05 g/mol, XLogP of 1.56, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]acetyl]amino]-5-[[3-[4-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenoxy]-1-bicyclo[1.1.1]pentanyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169276611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 169276611 — identifiers, structure, computed properties (public domain)

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