2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid

C38H62N12O11 — CID 155539211

About 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid

2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid (PubChem CID 155539211) has the molecular formula C38H62N12O11 and a molecular weight of 862.99 g/mol. Its IUPAC name is 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid
• PubChem CID: 155539211
• Molecular Formula: C38H62N12O11
• Molecular Weight: 862.99 g/mol
• Exact Mass: 862.47
• IUPAC Name: 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid
• SMILES: CC(=O)NC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1
• InChI: InChI=1S/C38H62N12O11/c1-19(2)12-24-33(57)47-23(8-6-10-41-38(39)40)32(56)42-16-29(52)46-25(15-31(54)55)34(58)48-26(13-20(3)4)36(60)49-11-7-9-27(49)37(61)50-18-22(44-21(5)51)14-28(50)35(59)43-17-30(53)45-24/h19-20,22-28H,6-18H2,1-5H3,(H,42,56)(H,43,59)(H,44,51)(H,45,53)(H,46,52)(H,47,57)(H,48,58)(H,54,55)(H4,39,40,41)/t22?,23-,24-,25-,26-,27+,28-/m0/s1
• InChIKey: SGIGWAJIEAIDOA-ZTDJBDEGSA-N
• XLogP: -4.11
• TPSA: 346.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.99
LogP ≤ 5	-4.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid?

The IUPAC name of 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid (CID 155539211) is 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid.

What is the SMILES notation for 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid?

The canonical SMILES for 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid is CC(=O)NC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1.

What is the InChIKey of 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid?

The InChIKey is SGIGWAJIEAIDOA-ZTDJBDEGSA-N. The full InChI is InChI=1S/C38H62N12O11/c1-19(2)12-24-33(57)47-23(8-6-10-41-38(39)40)32(56)42-16-29(52)46-25(15-31(54)55)34(58)48-26(13-20(3)4)36(60)49-11-7-9-27(49)37(61)50-18-22(44-21(5)51)14-28(50)35(59)43-17-30(53)45-24/h19-20,22-28H,6-18H2,1-5H3,(H,42,56)(H,43,59)(H,44,51)(H,45,53)(H,46,52)(H,47,57)(H,48,58)(H,54,55)(H4,39,40,41)/t22?,23-,24-,25-,26-,27+,28-/m0/s1.

What are the key properties of 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid?

2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid has a molecular weight of 862.99 g/mol, XLogP of -4.11, 11 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,9S,12S,18S,21S,27S)-29-acetamido-18-[3-(diaminomethylideneamino)propyl]-9,21-bis(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-12-yl]acetic acid is sourced from PubChem (CID 155539211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).