tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C26H39N3O7 — CID 24789373

IUPACtert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C26H39N3O7/c1-26(2,3)36-25(34)28-21(16-35-15-17-9-5-4-6-10-17)23(32)27-20(14-30)22(31)18-13-19(18)24(33)29-11-7-8-12-29/h4-6,9-10,18-22,30-31H,7-8,11-16H2,1-3H3,(H,27,32)(H,28,34)/t18-,19+,20+,21+,22-/m1/s1
InChIKeyWCPGYOJIVIXOOU-LLVBAIKDSA-N
MW505.61 g/mol
LogP1.19
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 24789373) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID24789373
Molecular FormulaC26H39N3O7
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC Nametert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1
InChIInChI=1S/C26H39N3O7/c1-26(2,3)36-25(34)28-21(16-35-15-17-9-5-4-6-10-17)23(32)27-20(14-30)22(31)18-13-19(18)24(33)29-11-7-8-12-29/h4-6,9-10,18-22,30-31H,7-8,11-16H2,1-3H3,(H,27,32)(H,28,34)/t18-,19+,20+,21+,22-/m1/s1
InChIKeyWCPGYOJIVIXOOU-LLVBAIKDSA-N
XLogP1.19
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 24789373) is tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](CO)[C@H](O)[C@@H]1C[C@@H]1C(=O)N1CCCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is WCPGYOJIVIXOOU-LLVBAIKDSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-26(2,3)36-25(34)28-21(16-35-15-17-9-5-4-6-10-17)23(32)27-20(14-30)22(31)18-13-19(18)24(33)29-11-7-8-12-29/h4-6,9-10,18-22,30-31H,7-8,11-16H2,1-3H3,(H,27,32)(H,28,34)/t18-,19+,20+,21+,22-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 505.61 g/mol, XLogP of 1.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1R,2S)-1,3-dihydroxy-1-[(1R,2S)-2-(pyrrolidine-1-carbonyl)cyclopropyl]propan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 24789373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).