tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate

C24H43N5O6 — CID 155537826

IUPACtert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C24H43N5O6/c1-15(2)14-18(28-22(33)19-11-9-13-29(19)16(3)30)21(32)27-17(20(25)31)10-7-8-12-26-23(34)35-24(4,5)6/h15,17-19H,7-14H2,1-6H3,(H2,25,31)(H,26,34)(H,27,32)(H,28,33)/t17-,18-,19-/m0/s1
InChIKeyXWGZUFFKGWWOPN-FHWLQOOXSA-N
MW497.64 g/mol
LogP1.19
Rot. Bonds12

About tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate

tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate (PubChem CID 155537826) has the molecular formula C24H43N5O6 and a molecular weight of 497.64 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate
PubChem CID155537826
Molecular FormulaC24H43N5O6
Molecular Weight497.64 g/mol
Exact Mass497.32
IUPAC Nametert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate
SMILESCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C24H43N5O6/c1-15(2)14-18(28-22(33)19-11-9-13-29(19)16(3)30)21(32)27-17(20(25)31)10-7-8-12-26-23(34)35-24(4,5)6/h15,17-19H,7-14H2,1-6H3,(H2,25,31)(H,26,34)(H,27,32)(H,28,33)/t17-,18-,19-/m0/s1
InChIKeyXWGZUFFKGWWOPN-FHWLQOOXSA-N
XLogP1.19
TPSA159.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate (CID 155537826) is tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate is CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate?
The InChIKey is XWGZUFFKGWWOPN-FHWLQOOXSA-N. The full InChI is InChI=1S/C24H43N5O6/c1-15(2)14-18(28-22(33)19-11-9-13-29(19)16(3)30)21(32)27-17(20(25)31)10-7-8-12-26-23(34)35-24(4,5)6/h15,17-19H,7-14H2,1-6H3,(H2,25,31)(H,26,34)(H,27,32)(H,28,33)/t17-,18-,19-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate?
tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate has a molecular weight of 497.64 g/mol, XLogP of 1.19, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamate is sourced from PubChem (CID 155537826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).