benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C57H73N9O11 — CID 89004250

About benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 89004250) has the molecular formula C57H73N9O11 and a molecular weight of 1060.26 g/mol. Its IUPAC name is benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• PubChem CID: 89004250
• Molecular Formula: C57H73N9O11
• Molecular Weight: 1060.26 g/mol
• Exact Mass: 1059.54
• IUPAC Name: benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
• SMILES: C=C(C#CCO[C@H](C)C(NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1ccccc1)CN2C(=O)OCc1ccccc1)COC(C)C(NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1
• InChI: InChI=1S/C57H73N9O11/c1-36(33-75-40(5)49(62-52(68)38(3)59-7)54(70)63-28-25-46-45(63)26-29-64(46)56(72)76-34-41-19-11-8-12-20-41)18-17-31-74-39(4)48(61-51(67)37(2)58-6)55(71)65-30-27-47-50(65)44(53(69)60-43-23-15-10-16-24-43)32-66(47)57(73)77-35-42-21-13-9-14-22-42/h8-16,19-24,37-40,44-50,58-59H,1,25-35H2,2-7H3,(H,60,69)(H,61,67)(H,62,68)/t37-,38-,39+,40?,44-,45+,46+,47+,48?,49?,50+/m0/s1
• InChIKey: ZULROBWVWIYKRM-GRPOECNDSA-N
• XLogP: 3.43
• TPSA: 229.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.26
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The IUPAC name of benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 89004250) is benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

What is the SMILES notation for benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The canonical SMILES for benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is C=C(C#CCO[C@H](C)C(NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)Nc1ccccc1)CN2C(=O)OCc1ccccc1)COC(C)C(NC(=O)[C@H](C)NC)C(=O)N1CC[C@@H]2[C@H]1CCN2C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

The InChIKey is ZULROBWVWIYKRM-GRPOECNDSA-N. The full InChI is InChI=1S/C57H73N9O11/c1-36(33-75-40(5)49(62-52(68)38(3)59-7)54(70)63-28-25-46-45(63)26-29-64(46)56(72)76-34-41-19-11-8-12-20-41)18-17-31-74-39(4)48(61-51(67)37(2)58-6)55(71)65-30-27-47-50(65)44(53(69)60-43-23-15-10-16-24-43)32-66(47)57(73)77-35-42-21-13-9-14-22-42/h8-16,19-24,37-40,44-50,58-59H,1,25-35H2,2-7H3,(H,60,69)(H,61,67)(H,62,68)/t37-,38-,39+,40?,44-,45+,46+,47+,48?,49?,50+/m0/s1.

What are the key properties of benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?

benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 1060.26 g/mol, XLogP of 3.43, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aR,6S,6aR)-1-[(3R)-3-[4-[[4-[(3aR,6aR)-4-phenylmethoxycarbonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxobutan-2-yl]oxymethyl]pent-4-en-2-ynoxy]-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-(phenylcarbamoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 89004250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).