4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one

C95H135N13O26 — CID 159404229

About 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one

4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one (PubChem CID 159404229) has the molecular formula C95H135N13O26 and a molecular weight of 1875.19 g/mol. Its IUPAC name is 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one.

Molecular Properties

• Compound Name: 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one
• PubChem CID: 159404229
• Molecular Formula: C95H135N13O26
• Molecular Weight: 1875.19 g/mol
• Exact Mass: 1873.96
• IUPAC Name: 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C4/CC(O)=C5C4=NC(=C5C)/C=C4\N=C(/C=C/1C2)C(C)=C4CC)[C@@H](CCC(C)=O)[C@H]3C.CCC(=O)C(CC(=O)O)NC(=O)C(CC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)CC(=O)CN)C(C)C.CCC(=O)NC(CO)C(=O)CCC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)C(N)=O
• InChI: InChI=1S/C36H61N7O13.C35H37N3O2.C24H37N3O11/c1-3-29(47)41-27(22-44)28(46)17-18-32(50)40-25(34(37)53)12-8-10-20-38-30(48)14-6-4-5-7-15-31(49)39-21-11-9-13-26(35(54)55)43-36(56)42-24(23(2)45)16-19-33(51)52;1-8-24-18(4)22-12-23(24)14-28-19(5)25(9-2)31(36-28)16-30-21(7)33-32(40)15-27(35(33)38-30)34-26(11-10-17(3)39)20(6)29(13-22)37-34;1-4-18(29)17(10-22(35)36)27-24(38)15(12(2)3)9-19(30)16(5-6-20(31)32)26-23(37)13(8-21(33)34)7-14(28)11-25/h24-27,44H,3-22H2,1-2H3,(H2,37,53)(H,38,48)(H,39,49)(H,40,50)(H,41,47)(H,51,52)(H,54,55)(H2,42,43,56);8,13-14,16,20,26,40H,1,9-12,15H2,2-7H3;12-13,15-17H,4-11,25H2,1-3H3,(H,26,37)(H,27,38)(H,31,32)(H,33,34)(H,35,36)/b;22-13+,23-14+,31-16-,34-27-;/t24-,25?,26-,27?;20-,26+;/m01./s1
• InChIKey: NINABMRWMDJFOT-NARCVDODSA-N
• XLogP: 7.29
• TPSA: 651.30 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 58
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1875.19
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one?

The IUPAC name of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one (CID 159404229) is 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one.

What is the SMILES notation for 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one?

The canonical SMILES for 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one is C=CC1=C(C)/C2=C/C3=N/C(=C4/CC(O)=C5C4=NC(=C5C)/C=C4\N=C(/C=C/1C2)C(C)=C4CC)[C@@H](CCC(C)=O)[C@H]3C.CCC(=O)C(CC(=O)O)NC(=O)C(CC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)CC(=O)CN)C(C)C.CCC(=O)NC(CO)C(=O)CCC(=O)NC(CCCCNC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(C)=O)C(=O)O)C(N)=O.

What is the InChIKey of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one?

The InChIKey is NINABMRWMDJFOT-NARCVDODSA-N. The full InChI is InChI=1S/C36H61N7O13.C35H37N3O2.C24H37N3O11/c1-3-29(47)41-27(22-44)28(46)17-18-32(50)40-25(34(37)53)12-8-10-20-38-30(48)14-6-4-5-7-15-31(49)39-21-11-9-13-26(35(54)55)43-36(56)42-24(23(2)45)16-19-33(51)52;1-8-24-18(4)22-12-23(24)14-28-19(5)25(9-2)31(36-28)16-30-21(7)33-32(40)15-27(35(33)38-30)34-26(11-10-17(3)39)20(6)29(13-22)37-34;1-4-18(29)17(10-22(35)36)27-24(38)15(12(2)3)9-19(30)16(5-6-20(31)32)26-23(37)13(8-21(33)34)7-14(28)11-25/h24-27,44H,3-22H2,1-2H3,(H2,37,53)(H,38,48)(H,39,49)(H,40,50)(H,41,47)(H,51,52)(H,54,55)(H2,42,43,56);8,13-14,16,20,26,40H,1,9-12,15H2,2-7H3;12-13,15-17H,4-11,25H2,1-3H3,(H,26,37)(H,27,38)(H,31,32)(H,33,34)(H,35,36)/b;22-13+,23-14+,31-16-,34-27-;/t24-,25?,26-,27?;20-,26+;/m01./s1.

What are the key properties of 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one?

4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one has a molecular weight of 1875.19 g/mol, XLogP of 7.29, 58 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-2-(carboxymethyl)-4-oxopentanoyl]amino]-7-[(1-carboxy-3-oxopentan-2-yl)carbamoyl]-8-methyl-5-oxononanoic acid;(4S)-4-[[(1S)-5-[[8-[[6-amino-5-[[6-hydroxy-4-oxo-5-(propanoylamino)hexanoyl]amino]-6-oxohexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]-5-oxohexanoic acid;4-[(21R,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23)-undecaen-22-yl]butan-2-one is sourced from PubChem (CID 159404229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).