tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C34H48N4O5 — CID 67476417

IUPACtert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2C(=O)C1CC1)C1CCCCC1
InChIInChI=1S/C34H48N4O5/c1-34(2,3)43-33(42)36-28(22-11-5-4-6-12-22)32(41)37-19-18-27-29(37)25(20-38(27)31(40)23-16-17-23)30(39)35-26-15-9-13-21-10-7-8-14-24(21)26/h7-8,10,14,22-23,25-29H,4-6,9,11-13,15-20H2,1-3H3,(H,35,39)(H,36,42)/t25-,26+,27+,28-,29+/m0/s1
InChIKeyHTEGFXPSMRBHCH-MLZSXWJDSA-N
MW592.78 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 67476417) has the molecular formula C34H48N4O5 and a molecular weight of 592.78 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID67476417
Molecular FormulaC34H48N4O5
Molecular Weight592.78 g/mol
Exact Mass592.36
IUPAC Nametert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2C(=O)C1CC1)C1CCCCC1
InChIInChI=1S/C34H48N4O5/c1-34(2,3)43-33(42)36-28(22-11-5-4-6-12-22)32(41)37-19-18-27-29(37)25(20-38(27)31(40)23-16-17-23)30(39)35-26-15-9-13-21-10-7-8-14-24(21)26/h7-8,10,14,22-23,25-29H,4-6,9,11-13,15-20H2,1-3H3,(H,35,39)(H,36,42)/t25-,26+,27+,28-,29+/m0/s1
InChIKeyHTEGFXPSMRBHCH-MLZSXWJDSA-N
XLogP4.49
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.78
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 67476417) is tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1[C@@H](C(=O)N[C@@H]1CCCc3ccccc31)CN2C(=O)C1CC1)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is HTEGFXPSMRBHCH-MLZSXWJDSA-N. The full InChI is InChI=1S/C34H48N4O5/c1-34(2,3)43-33(42)36-28(22-11-5-4-6-12-22)32(41)37-19-18-27-29(37)25(20-38(27)31(40)23-16-17-23)30(39)35-26-15-9-13-21-10-7-8-14-24(21)26/h7-8,10,14,22-23,25-29H,4-6,9,11-13,15-20H2,1-3H3,(H,35,39)(H,36,42)/t25-,26+,27+,28-,29+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 592.78 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3aR,6S,6aR)-4-(cyclopropanecarbonyl)-6-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 67476417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).