tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate

C17H26N4O6 — CID 59471159

IUPACtert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C17H26N4O6/c1-17(2,3)27-16(26)20-11(15(18)25)6-4-5-9-19-12(22)10-21-13(23)7-8-14(21)24/h7-8,11H,4-6,9-10H2,1-3H3,(H2,18,25)(H,19,22)(H,20,26)/t11-/m0/s1
InChIKeySFTXFPWEMZBXHS-NSHDSACASA-N
MW382.42 g/mol
LogP-0.42
Rot. Bonds9

About tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 59471159) has the molecular formula C17H26N4O6 and a molecular weight of 382.42 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate
PubChem CID59471159
Molecular FormulaC17H26N4O6
Molecular Weight382.42 g/mol
Exact Mass382.19
IUPAC Nametert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C17H26N4O6/c1-17(2,3)27-16(26)20-11(15(18)25)6-4-5-9-19-12(22)10-21-13(23)7-8-14(21)24/h7-8,11H,4-6,9-10H2,1-3H3,(H2,18,25)(H,19,22)(H,20,26)/t11-/m0/s1
InChIKeySFTXFPWEMZBXHS-NSHDSACASA-N
XLogP-0.42
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate (CID 59471159) is tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate?
The InChIKey is SFTXFPWEMZBXHS-NSHDSACASA-N. The full InChI is InChI=1S/C17H26N4O6/c1-17(2,3)27-16(26)20-11(15(18)25)6-4-5-9-19-12(22)10-21-13(23)7-8-14(21)24/h7-8,11H,4-6,9-10H2,1-3H3,(H2,18,25)(H,19,22)(H,20,26)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 382.42 g/mol, XLogP of -0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-amino-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 59471159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).