2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid

C24H39BrN4O5S — CID 54571492

IUPAC2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=S)CCC(=O)[C@@H]1CC(Br)CN1C(=O)[C@H](CCCCN)NC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C24H39BrN4O5S/c1-24(2,23(33)34)28-20(35)11-10-19(30)18-13-16(25)14-29(18)22(32)17(9-5-6-12-26)27-21(31)15-7-3-4-8-15/h15-18H,3-14,26H2,1-2H3,(H,27,31)(H,28,35)(H,33,34)/t16?,17-,18-/m0/s1
InChIKeyZXOWUDOKRNQRKL-FQECFTEESA-N
MW575.57 g/mol
LogP2.28
Rot. Bonds13

About 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid

2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid (PubChem CID 54571492) has the molecular formula C24H39BrN4O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid
PubChem CID54571492
Molecular FormulaC24H39BrN4O5S
Molecular Weight575.57 g/mol
Exact Mass574.18
IUPAC Name2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=S)CCC(=O)[C@@H]1CC(Br)CN1C(=O)[C@H](CCCCN)NC(=O)C1CCCC1)C(=O)O
InChIInChI=1S/C24H39BrN4O5S/c1-24(2,23(33)34)28-20(35)11-10-19(30)18-13-16(25)14-29(18)22(32)17(9-5-6-12-26)27-21(31)15-7-3-4-8-15/h15-18H,3-14,26H2,1-2H3,(H,27,31)(H,28,35)(H,33,34)/t16?,17-,18-/m0/s1
InChIKeyZXOWUDOKRNQRKL-FQECFTEESA-N
XLogP2.28
TPSA141.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
N-[(3S)-1,7-diamino-2-oxo-1-sulfanylideneheptan-3-yl]cyclopentanecarboxamide
CID 121280070
6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18489354
(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 53308269
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
(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
N-[7-amino-1-(dimethyl-λ4-sulfanylidene)-2-oxoheptan-3-yl]cyclopentanecarboxamide
CID 142307561
5-amino-2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 18304973
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 175769181
6-amino-2-[[1-[2-(2-aminopropanoylamino)-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18234859
2-[[1-[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18304977

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid (CID 54571492) is 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid is CC(C)(NC(=S)CCC(=O)[C@@H]1CC(Br)CN1C(=O)[C@H](CCCCN)NC(=O)C1CCCC1)C(=O)O.
What is the InChIKey of 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid?
The InChIKey is ZXOWUDOKRNQRKL-FQECFTEESA-N. The full InChI is InChI=1S/C24H39BrN4O5S/c1-24(2,23(33)34)28-20(35)11-10-19(30)18-13-16(25)14-29(18)22(32)17(9-5-6-12-26)27-21(31)15-7-3-4-8-15/h15-18H,3-14,26H2,1-2H3,(H,27,31)(H,28,35)(H,33,34)/t16?,17-,18-/m0/s1.
What are the key properties of 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid?
2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid has a molecular weight of 575.57 g/mol, XLogP of 2.28, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-1-[(2S)-6-amino-2-(cyclopentanecarbonylamino)hexanoyl]-4-bromopyrrolidin-2-yl]-4-oxobutanethioyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 54571492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).