(2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

C58H61N7O9S — CID 158857125

About (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 158857125) has the molecular formula C58H61N7O9S and a molecular weight of 1032.23 g/mol. Its IUPAC name is (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• PubChem CID: 158857125
• Molecular Formula: C58H61N7O9S
• Molecular Weight: 1032.23 g/mol
• Exact Mass: 1031.43
• IUPAC Name: (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid
• SMILES: NCCCC(=O)N[C@H]1CC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC1=O
• InChI: InChI=1S/C58H61N7O9S/c59-28-10-19-52(67)61-49-36-53(68)60-44-26-22-39(23-27-44)30-43(54(69)65-50(58(73)74)33-38-14-6-2-7-15-38)34-51(66)46(31-37-12-4-1-5-13-37)62-55(70)47(32-40-20-24-42(25-21-40)41-16-8-3-9-17-41)63-56(71)48(64-57(49)72)35-45-18-11-29-75-45/h1-9,11-18,20-27,29,43,46-50H,10,19,28,30-36,59H2,(H,60,68)(H,61,67)(H,62,70)(H,63,71)(H,64,72)(H,65,69)(H,73,74)/t43-,46-,47+,48-,49+,50+/m1/s1
• InChIKey: JAESXRNPHBMEBA-GQRRZEMCSA-N
• XLogP: 5.09
• TPSA: 254.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.23
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid (CID 158857125) is (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is NCCCC(=O)N[C@H]1CC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@@H](Cc2cccs2)NC1=O.

What is the InChIKey of (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is JAESXRNPHBMEBA-GQRRZEMCSA-N. The full InChI is InChI=1S/C58H61N7O9S/c59-28-10-19-52(67)61-49-36-53(68)60-44-26-22-39(23-27-44)30-43(54(69)65-50(58(73)74)33-38-14-6-2-7-15-38)34-51(66)46(31-37-12-4-1-5-13-37)62-55(70)47(32-40-20-24-42(25-21-40)41-16-8-3-9-17-41)63-56(71)48(64-57(49)72)35-45-18-11-29-75-45/h1-9,11-18,20-27,29,43,46-50H,10,19,28,30-36,59H2,(H,60,68)(H,61,67)(H,62,70)(H,63,71)(H,64,72)(H,65,69)(H,73,74)/t43-,46-,47+,48-,49+,50+/m1/s1.

What are the key properties of (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 1032.23 g/mol, XLogP of 5.09, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(5S,8R,11S,14R,17R)-5-(4-aminobutanoylamino)-14-benzyl-3,6,9,12,15-pentaoxo-11-[(4-phenylphenyl)methyl]-8-(thiophen-2-ylmethyl)-2,7,10,13-tetrazabicyclo[17.2.2]tricosa-1(21),19,22-triene-17-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158857125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).