tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

C29H53N3O7 — CID 14723809

IUPACtert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCCCNC(=O)OC(C)(C)C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H53N3O7/c1-9-37-25(34)22(17-14-12-10-11-13-15-19-30-27(36)39-29(6,7)8)31-21(2)24(33)32-20-16-18-23(32)26(35)38-28(3,4)5/h21-23,31H,9-20H2,1-8H3,(H,30,36)/t21-,22-,23-/m0/s1
InChIKeyXUWNWVMHHMIBKC-VABKMULXSA-N
MW555.76 g/mol
LogP4.48
Rot. Bonds15

About tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 14723809) has the molecular formula C29H53N3O7 and a molecular weight of 555.76 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
PubChem CID14723809
Molecular FormulaC29H53N3O7
Molecular Weight555.76 g/mol
Exact Mass555.39
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H](CCCCCCCCNC(=O)OC(C)(C)C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C29H53N3O7/c1-9-37-25(34)22(17-14-12-10-11-13-15-19-30-27(36)39-29(6,7)8)31-21(2)24(33)32-20-16-18-23(32)26(35)38-28(3,4)5/h21-23,31H,9-20H2,1-8H3,(H,30,36)/t21-,22-,23-/m0/s1
InChIKeyXUWNWVMHHMIBKC-VABKMULXSA-N
XLogP4.48
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethenyl (2S)-1-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carboxylate
CID 168299873
N-((1,1-Dimethylethoxy)carbonyl)-L-valyl-L-proline methyl ester
CID 11416197
methyl (7S)-8-(cyclopentylamino)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoate
CID 52948458
methyl (2S)-1-(2-{[(tert-butoxy)carbonyl]amino}acetyl)pyrrolidine-2-carboxylate
CID 53986628
N-[[(t-Butoxy)-carbonyl]-L-alanyl]-L-proline methyl ester
CID 11012022
Boc-Ala-Pro-OtBu
CID 11279322
tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 11624558
Methyl (S)-2-((S)-2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropanamido)-3-((S)-2-oxopyrrolidin-3-yl)propanoate
CID 11844234
(5S,8S,10aR)-Methyl 5-((tert-butoxycarbonyl)amino)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 24953658
(3S,6S,9AS)-Methyl 6-((tert-butoxycarbonyl)amino)-5-oxooctahydro-1H-pyrrolo[1,2-A]azepine-3-carboxylate
CID 134969600
1-O-tert-butyl 2-O-[2-[(2S,3R,5S)-5-carbamoyl-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethyl] (2S,4R,5S)-4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
CID 139563827
tert-butyl carbamate;ethane;ethyl (2R)-5,5-difluoro-2-formamido-12-[(2R)-2-methylpyrrolidin-1-yl]-12-oxododecanoate;methanol
CID 144411775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate (CID 14723809) is tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H](CCCCCCCCNC(=O)OC(C)(C)C)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is XUWNWVMHHMIBKC-VABKMULXSA-N. The full InChI is InChI=1S/C29H53N3O7/c1-9-37-25(34)22(17-14-12-10-11-13-15-19-30-27(36)39-29(6,7)8)31-21(2)24(33)32-20-16-18-23(32)26(35)38-28(3,4)5/h21-23,31H,9-20H2,1-8H3,(H,30,36)/t21-,22-,23-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 555.76 g/mol, XLogP of 4.48, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-10-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxodecan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 14723809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).