(2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid

C45H74N8O17S2 — CID 175007423

About (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid

(2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid (PubChem CID 175007423) has the molecular formula C45H74N8O17S2 and a molecular weight of 1063.26 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid
• PubChem CID: 175007423
• Molecular Formula: C45H74N8O17S2
• Molecular Weight: 1063.26 g/mol
• Exact Mass: 1062.46
• IUPAC Name: (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(C(N)=O)[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNC(=O)C(=O)Cc2ccccc2)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C45H74N8O17S2/c1-43(2,3)68-35(55)26-50-17-19-51(27-36(56)69-44(4,5)6)21-23-53(24-22-52(20-18-50)28-37(57)70-45(7,8)9)38(39(46)58)32(29-71(62,63)64)40(59)49-33(30-72(65,66)67)41(60)47-15-16-48-42(61)34(54)25-31-13-11-10-12-14-31/h10-14,32-33,38H,15-30H2,1-9H3,(H2,46,58)(H,47,60)(H,48,61)(H,49,59)(H,62,63,64)(H,65,66,67)/t32-,33+,38?/m1/s1
• InChIKey: PJZAVALDQARCIG-UVCLOKPMSA-N
• XLogP: -1.99
• TPSA: 348.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.26
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid?

The IUPAC name of (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid (CID 175007423) is (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid?

The canonical SMILES for (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(C(N)=O)[C@@H](CS(=O)(=O)O)C(=O)N[C@@H](CS(=O)(=O)O)C(=O)NCCNC(=O)C(=O)Cc2ccccc2)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid?

The InChIKey is PJZAVALDQARCIG-UVCLOKPMSA-N. The full InChI is InChI=1S/C45H74N8O17S2/c1-43(2,3)68-35(55)26-50-17-19-51(27-36(56)69-44(4,5)6)21-23-53(24-22-52(20-18-50)28-37(57)70-45(7,8)9)38(39(46)58)32(29-71(62,63)64)40(59)49-33(30-72(65,66)67)41(60)47-15-16-48-42(61)34(54)25-31-13-11-10-12-14-31/h10-14,32-33,38H,15-30H2,1-9H3,(H2,46,58)(H,47,60)(H,48,61)(H,49,59)(H,62,63,64)(H,65,66,67)/t32-,33+,38?/m1/s1.

What are the key properties of (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid?

(2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid has a molecular weight of 1063.26 g/mol, XLogP of -1.99, 22 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-amino-4-oxo-2-[[(2R)-1-oxo-1-[2-[(2-oxo-3-phenylpropanoyl)amino]ethylamino]-3-sulfopropan-2-yl]carbamoyl]-3-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 175007423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).