(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid

C44H50N6O11 — CID 129154089

About (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid

(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid (PubChem CID 129154089) has the molecular formula C44H50N6O11 and a molecular weight of 838.91 g/mol. Its IUPAC name is (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid
• PubChem CID: 129154089
• Molecular Formula: C44H50N6O11
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.35
• IUPAC Name: (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid
• SMILES: CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@H](NC(=O)C(=O)CC(=O)O)C(=O)O
• InChI: InChI=1S/C44H50N6O11/c1-8-23-18(2)26-16-31-35(22(6)51)20(4)28(47-31)14-27-19(3)24(11-12-33(53)45-13-9-10-25(43(58)59)50-42(57)32(52)17-34(54)55)39(48-27)37-38(44(60)61-7)41(56)36-21(5)29(49-40(36)37)15-30(23)46-26/h14-16,18-19,23-25,38,47,49H,8-13,17H2,1-7H3,(H,45,53)(H,50,57)(H,54,55)(H,58,59)/b26-16-,27-14-,28-14-,29-15-,30-15-,31-16-,39-37-/t18-,19+,23-,24+,25+,38?/m1/s1
• InChIKey: LYDAUKVCGOAPAZ-UVUIOILCSA-N
• XLogP: 5.06
• TPSA: 267.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid?

The IUPAC name of (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid (CID 129154089) is (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid?

The canonical SMILES for (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@H](NC(=O)C(=O)CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid?

The InChIKey is LYDAUKVCGOAPAZ-UVUIOILCSA-N. The full InChI is InChI=1S/C44H50N6O11/c1-8-23-18(2)26-16-31-35(22(6)51)20(4)28(47-31)14-27-19(3)24(11-12-33(53)45-13-9-10-25(43(58)59)50-42(57)32(52)17-34(54)55)39(48-27)37-38(44(60)61-7)41(56)36-21(5)29(49-40(36)37)15-30(23)46-26/h14-16,18-19,23-25,38,47,49H,8-13,17H2,1-7H3,(H,45,53)(H,50,57)(H,54,55)(H,58,59)/b26-16-,27-14-,28-14-,29-15-,30-15-,31-16-,39-37-/t18-,19+,23-,24+,25+,38?/m1/s1.

What are the key properties of (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid?

(2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid has a molecular weight of 838.91 g/mol, XLogP of 5.06, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]-2-[(3-carboxy-2-oxopropanoyl)amino]pentanoic acid is sourced from PubChem (CID 129154089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).