(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C59H77N9O13 — CID 137100953

About (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 137100953) has the molecular formula C59H77N9O13 and a molecular weight of 1120.31 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 137100953
• Molecular Formula: C59H77N9O13
• Molecular Weight: 1120.31 g/mol
• Exact Mass: 1119.56
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@H](C)[C@H]5CCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C59H77N9O13/c1-7-35-31(3)42-28-44-33(5)37(54(65-44)38-27-48(69)53-34(6)45(66-55(38)53)30-47-36(8-2)32(4)43(63-47)29-46(35)62-42)21-23-50(71)61-26-15-13-17-39(56(75)76)64-51(72)20-12-10-9-11-19-49(70)60-25-16-14-18-40(57(77)78)67-59(81)68-41(58(79)80)22-24-52(73)74/h7,28-30,33,37,39-41,65,69H,1,8-27H2,2-6H3,(H,60,70)(H,61,71)(H,64,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,67,68,81)/b44-28-,46-29-,47-30-,54-38-/t33-,37-,39?,40+,41+/m1/s1
• InChIKey: YGGSPXXTCPYMMV-UCFCFCKWSA-N
• XLogP: 7.18
• TPSA: 346.97 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1120.31
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	11
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 (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 137100953) is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)C/C(=C5/N/C(=C\2)[C@H](C)[C@H]5CCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C4=N3)C(CC)=C1C.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is YGGSPXXTCPYMMV-UCFCFCKWSA-N. The full InChI is InChI=1S/C59H77N9O13/c1-7-35-31(3)42-28-44-33(5)37(54(65-44)38-27-48(69)53-34(6)45(66-55(38)53)30-47-36(8-2)32(4)43(63-47)29-46(35)62-42)21-23-50(71)61-26-15-13-17-39(56(75)76)64-51(72)20-12-10-9-11-19-49(70)60-25-16-14-18-40(57(77)78)67-59(81)68-41(58(79)80)22-24-52(73)74/h7,28-30,33,37,39-41,65,69H,1,8-27H2,2-6H3,(H,60,70)(H,61,71)(H,64,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,67,68,81)/b44-28-,46-29-,47-30-,54-38-/t33-,37-,39?,40+,41+/m1/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1120.31 g/mol, XLogP of 7.18, 31 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[(21R,22R)-16-ethenyl-11-ethyl-4-hydroxy-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]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 137100953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).