(2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide

C76H112N8O12 — CID 11115895

About (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide

(2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide (PubChem CID 11115895) has the molecular formula C76H112N8O12 and a molecular weight of 1329.78 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide
• PubChem CID: 11115895
• Molecular Formula: C76H112N8O12
• Molecular Weight: 1329.78 g/mol
• Exact Mass: 1328.84
• IUPAC Name: (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide
• SMILES: CCCCCC1c2cc3c4c(CNC(=O)[C@@H](N)C(C)C)c2OCOc2c1cc1c(c2CNC(=O)[C@@H](N)C(C)C)OCOc2c(cc5c(c2CNC(=O)[C@@H](N)C(C)C)OCOc2c(cc(c(c2CNC(=O)[C@@H](N)C(C)C)OCO4)C3CCCCC)C5CCCCC)C1CCCCC
• InChI: InChI=1S/C76H112N8O12/c1-13-17-21-25-45-49-29-51-46(26-22-18-14-2)53-31-55-48(28-24-20-16-4)56-32-54-47(27-23-19-15-3)52-30-50(45)66-58(34-82-74(86)62(78)42(7)8)68(52)92-39-94-70(54)60(36-84-76(88)64(80)44(11)12)72(56)96-40-95-71(55)59(35-83-75(87)63(79)43(9)10)69(53)93-38-91-67(51)57(65(49)89-37-90-66)33-81-73(85)61(77)41(5)6/h29-32,41-48,61-64H,13-28,33-40,77-80H2,1-12H3,(H,81,85)(H,82,86)(H,83,87)(H,84,88)/t45?,46?,47?,48?,61-,62-,63-,64-/m0/s1
• InChIKey: BVUPZWDWLRPBNV-QPCXNZMYSA-N
• XLogP: 12.16
• TPSA: 294.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1329.78
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide?

The IUPAC name of (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide (CID 11115895) is (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide.

What is the SMILES notation for (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide?

The canonical SMILES for (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide is CCCCCC1c2cc3c4c(CNC(=O)[C@@H](N)C(C)C)c2OCOc2c1cc1c(c2CNC(=O)[C@@H](N)C(C)C)OCOc2c(cc5c(c2CNC(=O)[C@@H](N)C(C)C)OCOc2c(cc(c(c2CNC(=O)[C@@H](N)C(C)C)OCO4)C3CCCCC)C5CCCCC)C1CCCCC.

What is the InChIKey of (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide?

The InChIKey is BVUPZWDWLRPBNV-QPCXNZMYSA-N. The full InChI is InChI=1S/C76H112N8O12/c1-13-17-21-25-45-49-29-51-46(26-22-18-14-2)53-31-55-48(28-24-20-16-4)56-32-54-47(27-23-19-15-3)52-30-50(45)66-58(34-82-74(86)62(78)42(7)8)68(52)92-39-94-70(54)60(36-84-76(88)64(80)44(11)12)72(56)96-40-95-71(55)59(35-83-75(87)63(79)43(9)10)69(53)93-38-91-67(51)57(65(49)89-37-90-66)33-81-73(85)61(77)41(5)6/h29-32,41-48,61-64H,13-28,33-40,77-80H2,1-12H3,(H,81,85)(H,82,86)(H,83,87)(H,84,88)/t45?,46?,47?,48?,61-,62-,63-,64-/m0/s1.

What are the key properties of (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide?

(2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide has a molecular weight of 1329.78 g/mol, XLogP of 12.16, 32 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide is sourced from PubChem (CID 11115895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).