tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C18H33N7O5 — CID 71355823

IUPACtert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIInChI=1S/C18H33N7O5/c1-18(2,3)30-17(29)25-9-5-7-12(25)15(28)24-11(6-4-8-22-16(20)21)14(27)23-10-13(19)26/h11-12H,4-10H2,1-3H3,(H2,19,26)(H,23,27)(H,24,28)(H4,20,21,22)/t11-,12-/m0/s1
InChIKeyILZRNOORCXZNOM-RYUDHWBXSA-N
MW427.51 g/mol
LogP-1.47
Rot. Bonds9

About tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71355823) has the molecular formula C18H33N7O5 and a molecular weight of 427.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID71355823
Molecular FormulaC18H33N7O5
Molecular Weight427.51 g/mol
Exact Mass427.25
IUPAC Nametert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O
InChIInChI=1S/C18H33N7O5/c1-18(2,3)30-17(29)25-9-5-7-12(25)15(28)24-11(6-4-8-22-16(20)21)14(27)23-10-13(19)26/h11-12H,4-10H2,1-3H3,(H2,19,26)(H,23,27)(H,24,28)(H4,20,21,22)/t11-,12-/m0/s1
InChIKeyILZRNOORCXZNOM-RYUDHWBXSA-N
XLogP-1.47
TPSA195.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 71355823) is tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ILZRNOORCXZNOM-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H33N7O5/c1-18(2,3)30-17(29)25-9-5-7-12(25)15(28)24-11(6-4-8-22-16(20)21)14(27)23-10-13(19)26/h11-12H,4-10H2,1-3H3,(H2,19,26)(H,23,27)(H,24,28)(H4,20,21,22)/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 427.51 g/mol, XLogP of -1.47, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71355823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).