dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate

C28H53N5O5 — CID 10395232

IUPACdodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N5O5/c1-5-6-7-8-9-10-11-12-13-14-21-37-25(35)23-18-16-20-33(23)24(34)22(17-15-19-31-26(29)30)32-27(36)38-28(2,3)4/h22-23H,5-21H2,1-4H3,(H,32,36)(H4,29,30,31)/t22-,23-/m0/s1
InChIKeyBZEBXOGBJYKYFU-GOTSBHOMSA-N
MW539.76 g/mol
LogP4.39
Rot. Bonds18

About dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate

dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate (PubChem CID 10395232) has the molecular formula C28H53N5O5 and a molecular weight of 539.76 g/mol. Its IUPAC name is dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
PubChem CID10395232
Molecular FormulaC28H53N5O5
Molecular Weight539.76 g/mol
Exact Mass539.40
IUPAC Namedodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N5O5/c1-5-6-7-8-9-10-11-12-13-14-21-37-25(35)23-18-16-20-33(23)24(34)22(17-15-19-31-26(29)30)32-27(36)38-28(2,3)4/h22-23H,5-21H2,1-4H3,(H,32,36)(H4,29,30,31)/t22-,23-/m0/s1
InChIKeyBZEBXOGBJYKYFU-GOTSBHOMSA-N
XLogP4.39
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.76
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 11456145
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]pentanoate
CID 134826542
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
CID 10649402
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
CID 15383157
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 70812971
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142

Frequently Asked Questions

What is the IUPAC name of dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate (CID 10395232) is dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCCCOC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C.
What is the InChIKey of dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
The InChIKey is BZEBXOGBJYKYFU-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H53N5O5/c1-5-6-7-8-9-10-11-12-13-14-21-37-25(35)23-18-16-20-33(23)24(34)22(17-15-19-31-26(29)30)32-27(36)38-28(2,3)4/h22-23H,5-21H2,1-4H3,(H,32,36)(H4,29,30,31)/t22-,23-/m0/s1.
What are the key properties of dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate?
dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate has a molecular weight of 539.76 g/mol, XLogP of 4.39, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10395232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).