tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate

C28H38N6O5 — CID 10414868

IUPACtert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIInChI=1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t19-,22-,23+/m0/s1
InChIKeyPLAJAOHXCUUQEL-AJSBUHFISA-N
MW538.65 g/mol
LogP2.13
Rot. Bonds10

About tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate (PubChem CID 10414868) has the molecular formula C28H38N6O5 and a molecular weight of 538.65 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate
PubChem CID10414868
Molecular FormulaC28H38N6O5
Molecular Weight538.65 g/mol
Exact Mass538.29
IUPAC Nametert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1cccc2ccccc12
InChIInChI=1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t19-,22-,23+/m0/s1
InChIKeyPLAJAOHXCUUQEL-AJSBUHFISA-N
XLogP2.13
TPSA169.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate (CID 10414868) is tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate?
The InChIKey is PLAJAOHXCUUQEL-AJSBUHFISA-N. The full InChI is InChI=1S/C28H38N6O5/c1-28(2,3)39-27(38)33-23(21-13-6-10-18-9-4-5-12-20(18)21)25(37)34-16-8-14-22(34)24(36)32-19(17-35)11-7-15-31-26(29)30/h4-6,9-10,12-13,17,19,22-23H,7-8,11,14-16H2,1-3H3,(H,32,36)(H,33,38)(H4,29,30,31)/t19-,22-,23+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate?
tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 2.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-naphthalen-1-yl-2-oxoethyl]carbamate is sourced from PubChem (CID 10414868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).