(2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C44H49N7O8S — CID 137028340

About (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

(2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 137028340) has the molecular formula C44H49N7O8S and a molecular weight of 835.98 g/mol. Its IUPAC name is (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• PubChem CID: 137028340
• Molecular Formula: C44H49N7O8S
• Molecular Weight: 835.98 g/mol
• Exact Mass: 835.34
• IUPAC Name: (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCCN2C(=O)CC(SC[C@H](N)C(=O)O)C2=O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C44H49N7O8S/c1-8-23-19(3)27-14-29-21(5)25(10-11-34(52)46-12-13-51-35(53)17-33(42(51)55)60-18-26(45)43(56)57)39(49-29)37-38(44(58)59-7)41(54)36-22(6)30(50-40(36)37)16-32-24(9-2)20(4)28(48-32)15-31(23)47-27/h8,14-16,21,25-26,33,38,49,54H,1,9-13,17-18,45H2,2-7H3,(H,46,52)(H,56,57)/b29-14-,31-15-,32-16-,39-37-/t21-,25-,26-,33?,38+/m0/s1
• InChIKey: OYKIDTMMLHLOCO-ACTOOQBKSA-N
• XLogP: 4.41
• TPSA: 225.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.98
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 137028340) is (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCCN2C(=O)CC(SC[C@H](N)C(=O)O)C2=O)C4=N3)C(CC)=C1C.

What is the InChIKey of (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The InChIKey is OYKIDTMMLHLOCO-ACTOOQBKSA-N. The full InChI is InChI=1S/C44H49N7O8S/c1-8-23-19(3)27-14-29-21(5)25(10-11-34(52)46-12-13-51-35(53)17-33(42(51)55)60-18-26(45)43(56)57)39(49-29)37-38(44(58)59-7)41(54)36-22(6)30(50-40(36)37)16-32-24(9-2)20(4)28(48-32)15-31(23)47-27/h8,14-16,21,25-26,33,38,49,54H,1,9-13,17-18,45H2,2-7H3,(H,46,52)(H,56,57)/b29-14-,31-15-,32-16-,39-37-/t21-,25-,26-,33?,38+/m0/s1.

What are the key properties of (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

(2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 835.98 g/mol, XLogP of 4.41, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[1-[2-[3-[(3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoylamino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 137028340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).