(3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid

C49H50N6O10S — CID 45140467

About (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid

(3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid (PubChem CID 45140467) has the molecular formula C49H50N6O10S and a molecular weight of 915.04 g/mol. Its IUPAC name is (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid
• PubChem CID: 45140467
• Molecular Formula: C49H50N6O10S
• Molecular Weight: 915.04 g/mol
• Exact Mass: 914.33
• IUPAC Name: (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid
• SMILES: COC(=O)[C@H](CC(=O)O)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
• InChI: InChI=1S/C49H50N6O10S/c1-65-49(64)41(29-44(58)59)55-47(62)39-27-32-16-20-35(21-17-32)50-42(56)22-23-43(57)51-40(28-36-13-8-24-66-36)48(63)54-38(26-31-14-18-34(19-15-31)33-11-6-3-7-12-33)46(61)52-37(45(60)53-39)25-30-9-4-2-5-10-30/h2-21,24,37-41H,22-23,25-29H2,1H3,(H,50,56)(H,51,57)(H,52,61)(H,53,60)(H,54,63)(H,55,62)(H,58,59)/t37-,38+,39-,40-,41+/m1/s1
• InChIKey: XYRMRBBPBVXHGC-SQHHVHJUSA-N
• XLogP: 3.49
• TPSA: 238.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.04
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	7
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 (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid (CID 45140467) is (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid is COC(=O)[C@H](CC(=O)O)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.

What is the InChIKey of (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid?

The InChIKey is XYRMRBBPBVXHGC-SQHHVHJUSA-N. The full InChI is InChI=1S/C49H50N6O10S/c1-65-49(64)41(29-44(58)59)55-47(62)39-27-32-16-20-35(21-17-32)50-42(56)22-23-43(57)51-40(28-36-13-8-24-66-36)48(63)54-38(26-31-14-18-34(19-15-31)33-11-6-3-7-12-33)46(61)52-37(45(60)53-39)25-30-9-4-2-5-10-30/h2-21,24,37-41H,22-23,25-29H2,1H3,(H,50,56)(H,51,57)(H,52,61)(H,53,60)(H,54,63)(H,55,62)(H,58,59)/t37-,38+,39-,40-,41+/m1/s1.

What are the key properties of (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid?

(3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid has a molecular weight of 915.04 g/mol, XLogP of 3.49, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(8R,11S,14R,17R)-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]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 45140467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).