(4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid

C51H69N9O11S — CID 162299804

About (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid

(4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid (PubChem CID 162299804) has the molecular formula C51H69N9O11S and a molecular weight of 1016.23 g/mol. Its IUPAC name is (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid.

Molecular Properties

• Compound Name: (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid
• PubChem CID: 162299804
• Molecular Formula: C51H69N9O11S
• Molecular Weight: 1016.23 g/mol
• Exact Mass: 1015.48
• IUPAC Name: (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid
• SMILES: O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCNC(=S)Nc1ccc(C2N(CC/N=C/c3ccccc3O)CCN2CC/N=C/c2ccccc2O)cc1)C(=O)O
• InChI: InChI=1S/C51H69N9O11S/c61-41(33-37(20-23-46(66)67)47(68)54-24-9-7-14-42(49(69)70)58-50(71)55-26-10-17-45(64)65)13-2-1-8-25-56-51(72)57-40-21-18-36(19-22-40)48-59(29-27-52-34-38-11-3-5-15-43(38)62)31-32-60(48)30-28-53-35-39-12-4-6-16-44(39)63/h3-6,11-12,15-16,18-19,21-22,34-35,37,42,48,62-63H,1-2,7-10,13-14,17,20,23-33H2,(H,54,68)(H,64,65)(H,66,67)(H,69,70)(H2,55,58,71)(H2,56,57,72)/b52-34+,53-35+/t37-,42+/m1/s1
• InChIKey: WMNAZSLTWFPJIW-KTJGQWAESA-N
• XLogP: 5.14
• TPSA: 294.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1016.23
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid?

The IUPAC name of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid (CID 162299804) is (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid.

What is the SMILES notation for (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid?

The canonical SMILES for (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid is O=C(O)CCCNC(=O)N[C@@H](CCCCNC(=O)[C@H](CCC(=O)O)CC(=O)CCCCCNC(=S)Nc1ccc(C2N(CC/N=C/c3ccccc3O)CCN2CC/N=C/c2ccccc2O)cc1)C(=O)O.

What is the InChIKey of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid?

The InChIKey is WMNAZSLTWFPJIW-KTJGQWAESA-N. The full InChI is InChI=1S/C51H69N9O11S/c61-41(33-37(20-23-46(66)67)47(68)54-24-9-7-14-42(49(69)70)58-50(71)55-26-10-17-45(64)65)13-2-1-8-25-56-51(72)57-40-21-18-36(19-22-40)48-59(29-27-52-34-38-11-3-5-15-43(38)62)31-32-60(48)30-28-53-35-39-12-4-6-16-44(39)63/h3-6,11-12,15-16,18-19,21-22,34-35,37,42,48,62-63H,1-2,7-10,13-14,17,20,23-33H2,(H,54,68)(H,64,65)(H,66,67)(H,69,70)(H2,55,58,71)(H2,56,57,72)/b52-34+,53-35+/t37-,42+/m1/s1.

What are the key properties of (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid?

(4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid has a molecular weight of 1016.23 g/mol, XLogP of 5.14, 33 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-11-[[4-[1,3-bis[2-[(2-hydroxyphenyl)methylideneamino]ethyl]imidazolidin-2-yl]phenyl]carbamothioylamino]-4-[[(5S)-5-carboxy-5-(3-carboxypropylcarbamoylamino)pentyl]carbamoyl]-6-oxoundecanoic acid is sourced from PubChem (CID 162299804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).