(2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid

C48H48N6O10S — CID 143947125

About (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid

(2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid (PubChem CID 143947125) has the molecular formula C48H48N6O10S and a molecular weight of 901.01 g/mol. Its IUPAC name is (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid
• PubChem CID: 143947125
• Molecular Formula: C48H48N6O10S
• Molecular Weight: 901.01 g/mol
• Exact Mass: 900.32
• IUPAC Name: (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid
• SMILES: O=C(O)C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NC(Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)O
• InChI: InChI=1S/C48H48N6O10S/c55-41-21-22-42(56)50-39(27-35-12-7-23-65-35)47(62)53-37(25-30-13-17-33(18-14-30)32-10-5-2-6-11-32)45(60)51-36(24-29-8-3-1-4-9-29)44(59)52-38(26-31-15-19-34(49-41)20-16-31)46(61)54-40(48(63)64)28-43(57)58/h1-20,23,36-40H,21-22,24-28H2,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H,57,58)(H,63,64)/t36-,37+,38+,39?,40+/m1/s1
• InChIKey: LPCIXEXZYGHGSR-QWKZCMGUSA-N
• XLogP: 3.40
• TPSA: 249.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.01
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid (CID 143947125) is (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCC(=O)NC(Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)O.

What is the InChIKey of (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid?

The InChIKey is LPCIXEXZYGHGSR-QWKZCMGUSA-N. The full InChI is InChI=1S/C48H48N6O10S/c55-41-21-22-42(56)50-39(27-35-12-7-23-65-35)47(62)53-37(25-30-13-17-33(18-14-30)32-10-5-2-6-11-32)45(60)51-36(24-29-8-3-1-4-9-29)44(59)52-38(26-31-15-19-34(49-41)20-16-31)46(61)54-40(48(63)64)28-43(57)58/h1-20,23,36-40H,21-22,24-28H2,(H,49,55)(H,50,56)(H,51,60)(H,52,59)(H,53,62)(H,54,61)(H,57,58)(H,63,64)/t36-,37+,38+,39?,40+/m1/s1.

What are the key properties of (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid?

(2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid has a molecular weight of 901.01 g/mol, XLogP of 3.40, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(11S,14R,17S)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 143947125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).