(2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C56H65N7O10S — CID 143947673

About (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 143947673) has the molecular formula C56H65N7O10S and a molecular weight of 1028.24 g/mol. Its IUPAC name is (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
• PubChem CID: 143947673
• Molecular Formula: C56H65N7O10S
• Molecular Weight: 1028.24 g/mol
• Exact Mass: 1027.45
• IUPAC Name: (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
• SMILES: CC(C)(C)OC(=O)NCCCCC[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCC(=O)N[C@H](Cc2cccs2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)O
• InChI: InChI=1S/C56H65N7O10S/c1-56(2,3)73-55(72)57-30-12-6-11-19-43(54(70)71)60-50(66)45-34-38-22-26-41(27-23-38)58-48(64)28-29-49(65)59-47(35-42-18-13-31-74-42)53(69)63-46(33-37-20-24-40(25-21-37)39-16-9-5-10-17-39)52(68)61-44(51(67)62-45)32-36-14-7-4-8-15-36/h4-5,7-10,13-18,20-27,31,43-47H,6,11-12,19,28-30,32-35H2,1-3H3,(H,57,72)(H,58,64)(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H,63,69)(H,70,71)/t43-,44+,45-,46-,47+/m0/s1
• InChIKey: QZXYEUVNCKLLSP-DJTHXJSISA-N
• XLogP: 6.01
• TPSA: 250.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.24
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The IUPAC name of (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 143947673) is (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

What is the SMILES notation for (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The canonical SMILES for (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)(C)OC(=O)NCCCCC[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)NC(=O)CCC(=O)N[C@H](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-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

The InChIKey is QZXYEUVNCKLLSP-DJTHXJSISA-N. The full InChI is InChI=1S/C56H65N7O10S/c1-56(2,3)73-55(72)57-30-12-6-11-19-43(54(70)71)60-50(66)45-34-38-22-26-41(27-23-38)58-48(64)28-29-49(65)59-47(35-42-18-13-31-74-42)53(69)63-46(33-37-20-24-40(25-21-37)39-16-9-5-10-17-39)52(68)61-44(51(67)62-45)32-36-14-7-4-8-15-36/h4-5,7-10,13-18,20-27,31,43-47H,6,11-12,19,28-30,32-35H2,1-3H3,(H,57,72)(H,58,64)(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H,63,69)(H,70,71)/t43-,44+,45-,46-,47+/m0/s1.

What are the key properties of (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?

(2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 1028.24 g/mol, XLogP of 6.01, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(8R,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]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 143947673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).