benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

C44H50FN5O8 — CID 58446170

IUPACbenzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C44H50FN5O8/c1-27(48(3)43(54)56-25-29-13-7-4-8-14-29)41(52)47-38(31-17-11-6-12-18-31)42(53)49-24-37(58-28(2)51)40-39(49)35(34-22-46-36-21-32(45)19-20-33(34)36)23-50(40)44(55)57-26-30-15-9-5-10-16-30/h4-5,7-10,13-16,19-22,27,31,35,37-40,46H,6,11-12,17-18,23-26H2,1-3H3,(H,47,52)/t27-,35-,37+,38-,39+,40+/m0/s1
InChIKeyPDMNDGMUKYCGPU-XRFWGPPOSA-N
MW795.91 g/mol
LogP6.28
Rot. Bonds11

About benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 58446170) has the molecular formula C44H50FN5O8 and a molecular weight of 795.91 g/mol. Its IUPAC name is benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID58446170
Molecular FormulaC44H50FN5O8
Molecular Weight795.91 g/mol
Exact Mass795.36
IUPAC Namebenzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C44H50FN5O8/c1-27(48(3)43(54)56-25-29-13-7-4-8-14-29)41(52)47-38(31-17-11-6-12-18-31)42(53)49-24-37(58-28(2)51)40-39(49)35(34-22-46-36-21-32(45)19-20-33(34)36)23-50(40)44(55)57-26-30-15-9-5-10-16-30/h4-5,7-10,13-16,19-22,27,31,35,37-40,46H,6,11-12,17-18,23-26H2,1-3H3,(H,47,52)/t27-,35-,37+,38-,39+,40+/m0/s1
InChIKeyPDMNDGMUKYCGPU-XRFWGPPOSA-N
XLogP6.28
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.91
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate (CID 58446170) is benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is CC(=O)O[C@@H]1CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OCc2ccccc2)C2CCCCC2)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12.
What is the InChIKey of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is PDMNDGMUKYCGPU-XRFWGPPOSA-N. The full InChI is InChI=1S/C44H50FN5O8/c1-27(48(3)43(54)56-25-29-13-7-4-8-14-29)41(52)47-38(31-17-11-6-12-18-31)42(53)49-24-37(58-28(2)51)40-39(49)35(34-22-46-36-21-32(45)19-20-33(34)36)23-50(40)44(55)57-26-30-15-9-5-10-16-30/h4-5,7-10,13-16,19-22,27,31,35,37-40,46H,6,11-12,17-18,23-26H2,1-3H3,(H,47,52)/t27-,35-,37+,38-,39+,40+/m0/s1.
What are the key properties of benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 795.91 g/mol, XLogP of 6.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aR,6R,6aS)-6-acetyloxy-4-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]acetyl]-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 58446170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).