(2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide

C69H113Cl2N11O10 — CID 177259383

About (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide

(2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide (PubChem CID 177259383) has the molecular formula C69H113Cl2N11O10 and a molecular weight of 1327.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide
• PubChem CID: 177259383
• Molecular Formula: C69H113Cl2N11O10
• Molecular Weight: 1327.64 g/mol
• Exact Mass: 1325.80
• IUPAC Name: (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide
• SMILES: CCC(CC)[C@@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@H]1CCCC/C=C/C2CCC(CC2)C[C@@H](C(=O)N(C)CC(=O)NCCCC2CCC(Cl)C(Cl)C2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C2CC2)C(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N(C)C)N(C)C(=O)C1(N)CCC1
• InChI: InChI=1S/C69H113Cl2N11O10/c1-12-45(4)60-66(90)82(50-33-34-50)44-59(85)78(9)54-27-20-17-21-39-81(65(54)89)56(64(88)76(7)43-57(83)73-38-22-25-47-32-35-51(70)52(71)40-47)41-48-30-28-46(29-31-48)24-18-15-16-19-26-53(62(86)74-60)77(8)58(84)42-55(63(87)75(5)6)79(10)67(91)61(49(13-2)14-3)80(11)68(92)69(72)36-23-37-69/h17-18,20,24,45-56,60-61H,12-16,19,21-23,25-44,72H2,1-11H3,(H,73,83)(H,74,86)/b20-17-,24-18+/t45-,46?,47?,48?,51?,52?,53-,54-,55-,56-,60-,61-/m0/s1
• InChIKey: URLKPVIAQQSBRU-MBAUFFOLSA-N
• XLogP: 6.86
• TPSA: 246.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.64
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide (CID 177259383) is (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide is CCC(CC)[C@@H](C(=O)N(C)[C@@H](CC(=O)N(C)[C@H]1CCCC/C=C/C2CCC(CC2)C[C@@H](C(=O)N(C)CC(=O)NCCCC2CCC(Cl)C(Cl)C2)N2CC/C=C\C[C@@H](C2=O)N(C)C(=O)CN(C2CC2)C(=O)[C@H]([C@@H](C)CC)NC1=O)C(=O)N(C)C)N(C)C(=O)C1(N)CCC1.

What is the InChIKey of (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide?

The InChIKey is URLKPVIAQQSBRU-MBAUFFOLSA-N. The full InChI is InChI=1S/C69H113Cl2N11O10/c1-12-45(4)60-66(90)82(50-33-34-50)44-59(85)78(9)54-27-20-17-21-39-81(65(54)89)56(64(88)76(7)43-57(83)73-38-22-25-47-32-35-51(70)52(71)40-47)41-48-30-28-46(29-31-48)24-18-15-16-19-26-53(62(86)74-60)77(8)58(84)42-55(63(87)75(5)6)79(10)67(91)61(49(13-2)14-3)80(11)68(92)69(72)36-23-37-69/h17-18,20,24,45-56,60-61H,12-16,19,21-23,25-44,72H2,1-11H3,(H,73,83)(H,74,86)/b20-17-,24-18+/t45-,46?,47?,48?,51?,52?,53-,54-,55-,56-,60-,61-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide?

(2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide has a molecular weight of 1327.64 g/mol, XLogP of 6.86, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[(1-aminocyclobutanecarbonyl)-methylamino]-3-ethylpentanoyl]-methylamino]-N'-[(3S,7Z,10S,16S,19S,24E)-16-[(2S)-butan-2-yl]-14-cyclopropyl-3-[[2-[3-(3,4-dichlorocyclohexyl)propylamino]-2-oxoethyl]-methylcarbamoyl]-11-methyl-12,15,18,31-tetraoxo-4,11,14,17-tetrazatricyclo[24.2.2.14,10]hentriaconta-7,24-dien-19-yl]-N,N,N'-trimethylbutanediamide is sourced from PubChem (CID 177259383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).